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BSE-PES/Data/diatomics/LIF/QZ/lif_lif-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:21:05 2020
Host name : nazare078.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.67424223 Isotope 1
3 : 0.00000000 0.00000000 -1.82575777 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8257577685
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.967581 0.000000 1.000000 0.000000
IC 8.967581 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 56356.22 MHz ( 1.879841 cm-1)
@ Nuclear repulsion energy : 10.800000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.59090678 1.50193512 5.00991629
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.10 seconds
Total CPU time used in HERMIT: 4.38 seconds
Total wall time used in HERMIT: 1.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383218 -2.540495 -1.578673 -0.700620 -0.180659
-0.105535
Huckel EWMO eigenvalues for symmetry : 2
-0.738449 -0.121551
Huckel EWMO eigenvalues for symmetry : 3
-0.738449 -0.121551
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:21:06 2020
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.13 seconds
WALL time used in FORMSUP is 0.55 seconds
@ 1 -106.845338288 1.89D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.972190
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.942590595 8.23D-01 -9.73D-02 4 1 1 0
Virial theorem: -V/T = 2.009320
@ MULPOP Li 0.53; F -0.53;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.964225487 1.20D-01 -2.16D-02 4 1 1 0
Virial theorem: -V/T = 1.995459
@ MULPOP Li 0.52; F -0.52;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.965488595 2.40D-02 -1.26D-03 4 1 1 0
Virial theorem: -V/T = 1.996666
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 5 -106.965610174 5.43D-03 -1.22D-04 4 1 1 0
Virial theorem: -V/T = 1.996677
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 6 -106.965617609 1.29D-03 -7.44D-06 4 1 1 0
Virial theorem: -V/T = 1.996689
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 7 -106.965618006 2.13D-04 -3.97D-07 4 1 1 0
Virial theorem: -V/T = 1.996692
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 8 -106.965618012 2.77D-05 -6.01D-09 4 1 1 0
Virial theorem: -V/T = 1.996692
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 9 -106.965618012 3.23D-06 -1.02D-10 4 1 1 0
Virial theorem: -V/T = 1.996692
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 10 -106.965618012 7.66D-07 -1.41D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.965618011898 7.66D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.12129315 -2.40011212 -1.40467913 -0.52644636 -0.00145399
0.04947430 0.05859633 0.13676695 0.17040771 0.18703095
0.22312057 0.35116028 0.43115403 0.45852768 0.46354105
0.50881586 0.62870532 0.73435526 0.80955631 0.90944436
1.00333661 1.13860036 1.21934826 1.25292811
2 B1 -0.50557835 0.03363706 0.11430243 0.19944059 0.30556368
0.46295518 0.49368162 0.58840942 0.67006310 0.93631578
1.07770479 1.25333233 1.36155987 1.36760224 1.47906055
1.55335133 1.94313077 2.51432839 3.06028354 4.37727599
4.76941704
3 B2 -0.50557835 0.03363706 0.11430243 0.19944059 0.30556368
0.46295518 0.49368162 0.58840942 0.67006310 0.93631578
1.07770479 1.25333233 1.36155987 1.36760224 1.47906055
1.55335133 1.94313077 2.51432839 3.06028354 4.37727599
4.76941704
4 A2 0.17040771 0.46354105 0.50881586 1.00333661 1.21934826
1.25292811 1.33733221 1.99255215 2.28366513 4.84057271
5.85365025 12.10311375 12.10740681 15.21751909 15.54257593
31.82711353
E(LUMO) : -0.00145399 au (symmetry 1)
- E(HOMO) : -0.50557835 au (symmetry 3)
------------------------------------------
gap : 0.50412437 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.244 0.829
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.965618011898
@ Nuclear repulsion: 10.800000000000
@ Electronic energy: -117.765618011898
@ Final gradient norm: 0.000000766159
Date and time (Linux) : Wed Jan 22 22:21:07 2020
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0000 -0.9983 -0.0897 0.0331 0.0043 -0.0345 0.0502
2 Li :s -0.0001 -0.0212 0.0808 -0.1797 0.1054 -0.0811 -0.0480
3 Li :s -0.0002 -0.0371 0.0903 -0.1743 9.9328 -12.7278 35.7264
4 Li :s -0.0004 0.0267 -0.0018 0.0738 -17.6686 23.1134 -63.4293
5 Li :s 0.0000 -0.0012 0.0003 -0.0036 2.6012 -2.6965 6.2693
6 Li :pz 0.0000 0.0203 0.0507 -0.1134 -0.0219 -0.0022 0.0333
7 Li :pz -0.0003 0.0042 -0.0221 -0.0476 -0.0705 0.4699 0.1714
8 Li :pz 0.0000 -0.0016 0.0020 0.0222 -0.0039 0.9391 0.9204
9 Li :pz -0.0000 0.0004 -0.0004 -0.0007 -0.4559 -1.3446 -0.6606
10 Li :dxx -0.0000 0.0009 -0.0033 0.0095 -0.0315 -0.0200 -0.0767
11 Li :dyy -0.0000 0.0009 -0.0033 0.0095 -0.0315 -0.0200 -0.0767
12 Li :dzz 0.0000 0.0065 0.0120 -0.0218 0.0107 0.2272 -0.0012
13 Li :dxx 0.0001 0.0063 -0.0143 0.0202 0.1514 -0.0037 0.3529
14 Li :dyy 0.0001 0.0063 -0.0143 0.0202 0.1514 -0.0037 0.3529
15 Li :dzz -0.0001 0.0067 -0.0171 0.0080 0.0044 -0.6094 0.2390
16 Li :dxx 0.0001 -0.0032 -0.0012 -0.0091 1.9148 -2.6175 6.9483
17 Li :dyy 0.0001 -0.0032 -0.0012 -0.0091 1.9148 -2.6175 6.9483
18 Li :dzz 0.0001 -0.0038 0.0017 0.0111 1.9772 -2.3980 6.9236
19 Li :fxxz -0.0000 -0.0006 0.0035 0.0038 -0.0032 -0.0375 -0.0133
20 Li :fyyz -0.0000 -0.0006 0.0035 0.0038 -0.0032 -0.0375 -0.0133
21 Li :fzzz 0.0000 0.0018 0.0100 -0.0106 0.0048 0.0292 0.0223
22 Li :fxxz 0.0000 0.0002 0.0020 -0.0001 -0.0079 -0.0886 -0.0437
23 Li :fyyz 0.0000 0.0002 0.0020 -0.0001 -0.0079 -0.0886 -0.0437
24 Li :fzzz -0.0000 -0.0002 0.0034 0.0048 -0.0117 -0.1030 -0.0563
25 Li :g500 -0.0000 -0.0004 0.0003 -0.0003 -0.0072 -0.0091 -0.0135
26 Li :g500 -0.0000 -0.0007 0.0006 -0.0007 -0.0144 -0.0181 -0.0269
27 Li :g500 -0.0000 -0.0007 0.0014 0.0003 -0.0037 0.0316 -0.0188
28 Li :g500 -0.0000 -0.0004 0.0003 -0.0003 -0.0072 -0.0091 -0.0135
29 Li :g500 -0.0000 -0.0007 0.0014 0.0003 -0.0037 0.0316 -0.0188
30 Li :g500 0.0000 0.0001 0.0025 -0.0015 0.0052 0.0527 0.0016
31 F :s -1.0018 0.0012 -0.0083 -0.0012 0.0008 0.0027 0.0025
32 F :s -0.0073 -0.0621 0.9384 0.0534 -0.0202 0.0493 0.0328
33 F :s -0.0002 0.0016 0.0042 0.0145 -0.0120 -0.0357 -0.0332
34 F :s 0.0025 0.0002 -0.0079 -0.0057 -0.0226 -0.0326 -0.0404
35 F :s 0.0041 -0.0183 -0.0499 0.0864 0.0659 -0.2680 0.0266
36 F :pz 0.0013 0.0364 -0.0416 0.9502 0.0043 0.0235 -0.0073
37 F :pz -0.0007 -0.0033 0.0037 0.0035 -0.0109 -0.0754 -0.0431
38 F :pz -0.0005 0.0120 -0.0084 -0.0638 0.0481 0.3224 0.1838
39 F :pz -0.0005 0.0005 0.0133 0.0243 -0.0161 0.0943 0.0156
46 F :dxx -0.0003 0.0009 0.0044 0.0093 -0.0122 -0.0314 -0.0324
47 F :dyy -0.0003 0.0009 0.0044 0.0093 -0.0122 -0.0314 -0.0324
48 F :dzz -0.0003 -0.0032 0.0117 -0.0007 -0.0123 -0.0429 -0.0330
52 F :fxxz 0.0000 -0.0014 0.0009 0.0057 -0.0049 -0.0311 -0.0176
53 F :fyyz 0.0000 -0.0014 0.0009 0.0057 -0.0049 -0.0311 -0.0176
54 F :fzzz 0.0000 -0.0005 -0.0006 0.0084 -0.0047 -0.0306 -0.0179
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0591 -0.0000 0.0538 0.0036 0.0933 0.0760 0.2332
2 Li :s 0.0967 -0.0000 0.2634 -0.0821 0.0473 -0.0667 0.5140
3 Li :s 26.8675 -0.0000 61.2464 -0.7334 47.4739 40.4853 -39.1077
4 Li :s -49.7981 0.0000-103.5961 4.1818 -88.1581 -76.1787 54.5501
5 Li :s 3.6710 -0.0000 6.6640 -0.0721 4.4129 3.5400 -2.6426
6 Li :pz 0.0050 -0.0000 -0.0508 -0.0098 0.0882 0.0147 -0.0502
7 Li :pz -2.2738 0.0000 0.8778 2.5553 -4.4706 -4.1852 -10.8140
8 Li :pz -1.8205 0.0000 0.9429 -2.2299 -1.8377 0.8092 -1.5262
9 Li :pz 0.9162 0.0000 -0.3712 0.8120 0.5450 -0.2414 0.4236
10 Li :dxx -0.1464 0.4100 0.0005 0.2780 -0.0769 0.3760 -0.1223
11 Li :dyy -0.1464 -0.4100 0.0005 0.2780 -0.0769 0.3760 -0.1223
12 Li :dzz -0.1675 0.0000 0.0238 -0.3895 -0.2940 -0.7907 -1.9027
13 Li :dxx 1.0066 -1.8409 -0.0834 -1.4337 1.1396 -1.3871 1.6229
14 Li :dyy 1.0066 1.8409 -0.0834 -1.4337 1.1396 -1.3871 1.6229
15 Li :dzz -0.4153 0.0000 0.7289 2.0037 -1.3507 2.2831 3.1345
16 Li :dxx 5.4019 0.9108 12.1992 -0.1598 10.7175 9.9645 -6.6785
17 Li :dyy 5.4019 -0.9108 12.1992 -0.1598 10.7175 9.9645 -6.6785
18 Li :dzz 6.3154 -0.0000 11.6995 -1.5129 11.4729 9.1201 -6.8550
19 Li :fxxz 0.1108 0.0139 -0.0556 -0.0035 0.2257 0.0217 0.2861
20 Li :fyyz 0.1108 -0.0139 -0.0556 -0.0035 0.2257 0.0217 0.2861
21 Li :fzzz -0.0517 -0.0000 0.0499 -0.0476 -0.1235 -0.0322 -0.2889
22 Li :fxxz 0.3055 -0.0410 -0.1955 -0.1277 0.6574 0.5042 1.5227
23 Li :fyyz 0.3055 0.0410 -0.1955 -0.1277 0.6574 0.5042 1.5227
24 Li :fzzz 0.2657 -0.0000 -0.1704 0.1296 0.5801 -0.1345 0.6804
25 Li :g500 -0.0472 0.1400 0.0208 0.0895 -0.0311 0.1474 -0.0431
26 Li :g500 -0.0945 -0.0000 0.0416 0.1791 -0.0621 0.2947 -0.0863
27 Li :g500 -0.0154 0.1403 -0.0047 -0.0276 0.0542 -0.0774 -0.3914
28 Li :g500 -0.0472 -0.1400 0.0208 0.0895 -0.0311 0.1474 -0.0431
29 Li :g500 -0.0154 -0.1403 -0.0047 -0.0276 0.0542 -0.0774 -0.3914
30 Li :g500 0.0027 -0.0000 -0.0041 -0.1159 0.0226 -0.2717 -0.5062
31 F :s 0.0024 -0.0000 0.0014 -0.0186 0.0033 0.0261 0.0237
32 F :s 0.0776 -0.0000 -0.0083 0.0443 -0.1125 0.1605 0.0567
33 F :s -0.0202 0.0000 -0.0209 0.2649 -0.0502 -0.3311 -0.2980
34 F :s -0.1735 0.0000 0.0391 0.5998 -0.3890 -0.7732 -1.1111
35 F :s 2.4650 -0.0000 -1.1232 -3.7887 5.1420 6.8858 13.5074
36 F :pz -0.0403 0.0000 0.0619 0.1000 0.0348 -0.0341 0.1322
37 F :pz 0.1406 -0.0000 -0.0929 0.1630 0.2795 -0.0325 0.4276
38 F :pz -0.5754 0.0000 0.3870 -0.7241 -1.1574 0.1351 -1.8073
39 F :pz -0.6190 0.0000 0.3078 0.8562 -1.3123 -1.2011 -2.7638
42 F :dzz -0.0013 0.0000 -0.0005 0.0078 -0.0033 -0.0090 -0.0102
43 F :dxx -0.0030 0.0002 -0.0009 0.0201 -0.0057 -0.0239 -0.0222
44 F :dyy -0.0030 -0.0002 -0.0009 0.0201 -0.0057 -0.0239 -0.0222
45 F :dzz 0.0015 -0.0000 -0.0029 0.0184 0.0009 -0.0259 -0.0213
46 F :dxx -0.0581 0.0010 -0.0043 0.2974 -0.1197 -0.3634 -0.4023
47 F :dyy -0.0581 -0.0010 -0.0043 0.2974 -0.1197 -0.3634 -0.4023
48 F :dzz 0.0013 0.0000 -0.0273 0.2816 -0.0149 -0.3778 -0.3321
52 F :fxxz 0.0527 0.0002 -0.0365 0.0728 0.1052 -0.0094 0.1723
53 F :fyyz 0.0527 -0.0002 -0.0365 0.0728 0.1052 -0.0094 0.1723
54 F :fzzz 0.0505 -0.0000 -0.0352 0.0732 0.1029 -0.0123 0.1685
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0470 -0.0066 0.0509 0.0040 -0.0920 -0.0067 0.0000
2 Li :px -0.0447 -0.1656 -0.3793 -0.2886 -1.5991 -0.0363 0.0000
3 Li :px -0.0269 0.6212 2.1745 1.1442 2.5499 0.1394 -0.0000
4 Li :px 0.0036 -1.3281 -1.2441 -0.4508 -0.8559 -0.0453 -0.0000
5 Li :dxz -0.0258 0.0984 -0.2154 0.8941 -0.4185 1.0276 0.0000
6 Li :dxz 0.0025 -0.4144 0.9469 -3.9854 2.0788 -4.7510 0.0000
7 Li :dxz -0.0258 0.2099 -0.6032 1.7778 -0.5714 1.1399 -0.0000
8 Li :fxxx 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 -0.0828
9 Li :fxyy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 0.2484
10 Li :fxzz -0.0088 0.0144 0.0331 0.0706 0.0757 -0.2046 0.0000
11 Li :fxxx 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 0.2635
12 Li :fxyy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 -0.7906
13 Li :fxzz -0.0019 -0.0290 -0.0667 -0.1764 -0.1775 0.8133 -0.0000
14 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 -0.0067
15 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 0.0202
16 Li :g500 -0.0023 0.0330 -0.0716 0.3038 -0.1497 0.3874 -0.0000
17 F :px -0.9119 0.0556 -0.1027 -0.1618 0.1574 0.0402 0.0000
18 F :px 0.0067 0.0076 0.0053 0.0410 0.0181 -0.1405 -0.0000
19 F :px 0.0070 -0.0337 -0.0236 -0.1617 -0.0855 0.5861 0.0000
20 F :px -0.0406 0.0168 -0.0243 0.0299 0.0735 -0.6359 -0.0000
23 F :dxz 0.0126 0.0034 0.0037 0.0280 0.0180 -0.0455 0.0000
27 F :fxxx -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 0.0007
28 F :fxyy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 -0.0020
29 F :fxzz -0.0040 0.0038 0.0019 0.0155 0.0087 -0.0476 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0048 0.3359 0.0136 -0.0912
2 Li :px -1.0863 0.2282 -2.3890 1.3695
3 Li :px 0.7790 2.2121 0.1549 -0.1030
4 Li :px -0.2038 -0.5990 -0.0319 0.0180
5 Li :dxz 1.8881 -0.4593 -1.4384 -2.4431
6 Li :dxz -8.7564 2.0862 3.1973 10.6297
7 Li :dxz 1.2939 -0.2391 -0.8435 -1.0158
8 Li :fxxx -0.0258 0.1738 0.0715 -0.1164
9 Li :fxyy -0.0258 0.1738 0.0715 -0.1164
10 Li :fxzz 0.2716 0.1776 -0.2104 0.5066
11 Li :fxxx 0.0840 -0.5176 0.1825 -0.0377
12 Li :fxyy 0.0840 -0.5176 0.1825 -0.0377
13 Li :fxzz -0.9741 -0.2907 -0.6660 0.1717
14 Li :g500 0.6219 -0.1612 -0.4549 -0.9019
15 Li :g500 0.6219 -0.1612 -0.4549 -0.9019
16 Li :g500 0.6175 -0.1426 -0.5554 -0.8595
17 F :px 0.3053 -0.1049 -0.2015 0.3468
18 F :px 0.3501 -0.0317 0.6361 -0.5327
19 F :px -1.4857 0.1361 -2.8611 2.4129
20 F :px 1.7168 -0.5397 4.4117 -2.9577
22 F :dxz 0.0053 -0.0027 -0.0037 0.0203
23 F :dxz 0.0447 0.0202 -0.1468 0.2077
24 F :fxxx 0.0045 -0.0006 0.0114 -0.0103
25 F :fxyy 0.0045 -0.0006 0.0114 -0.0103
26 F :fxzz 0.0050 -0.0006 0.0118 -0.0073
27 F :fxxx 0.1476 -0.0150 0.2894 -0.2395
28 F :fxyy 0.1476 -0.0150 0.2894 -0.2395
29 F :fxzz 0.1467 -0.0118 0.2878 -0.2581
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0470 -0.0066 0.0509 0.0040 -0.0920 -0.0067 0.0000
2 Li :py -0.0447 -0.1656 -0.3793 -0.2886 -1.5991 -0.0363 0.0000
3 Li :py -0.0269 0.6212 2.1745 1.1442 2.5499 0.1394 -0.0000
4 Li :py 0.0036 -1.3281 -1.2441 -0.4508 -0.8559 -0.0453 -0.0000
5 Li :dyz -0.0258 0.0984 -0.2154 0.8941 -0.4185 1.0276 0.0000
6 Li :dyz 0.0025 -0.4144 0.9469 -3.9854 2.0788 -4.7510 0.0000
7 Li :dyz -0.0258 0.2099 -0.6032 1.7778 -0.5714 1.1399 -0.0000
8 Li :fxxy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 0.2484
9 Li :fyyy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 -0.0828
10 Li :fyzz -0.0088 0.0144 0.0331 0.0706 0.0757 -0.2046 0.0000
11 Li :fxxy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 -0.7906
12 Li :fyyy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 0.2635
13 Li :fyzz -0.0019 -0.0290 -0.0667 -0.1764 -0.1775 0.8133 -0.0000
14 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 0.0202
15 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 -0.0067
16 Li :g500 -0.0023 0.0330 -0.0716 0.3038 -0.1497 0.3874 0.0000
17 F :py -0.9119 0.0556 -0.1027 -0.1618 0.1574 0.0402 0.0000
18 F :py 0.0067 0.0076 0.0053 0.0410 0.0181 -0.1405 -0.0000
19 F :py 0.0070 -0.0337 -0.0236 -0.1617 -0.0855 0.5861 -0.0000
20 F :py -0.0406 0.0168 -0.0243 0.0299 0.0735 -0.6359 -0.0000
23 F :dyz 0.0126 0.0034 0.0037 0.0280 0.0180 -0.0455 0.0000
27 F :fxxy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 -0.0020
28 F :fyyy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 0.0007
29 F :fyzz -0.0040 0.0038 0.0019 0.0155 0.0087 -0.0476 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0048 0.3359 0.0136 -0.0912
2 Li :py -1.0863 0.2282 -2.3890 1.3695
3 Li :py 0.7790 2.2121 0.1549 -0.1030
4 Li :py -0.2038 -0.5990 -0.0319 0.0180
5 Li :dyz 1.8881 -0.4593 -1.4384 -2.4431
6 Li :dyz -8.7564 2.0862 3.1973 10.6297
7 Li :dyz 1.2939 -0.2391 -0.8435 -1.0158
8 Li :fxxy -0.0258 0.1738 0.0715 -0.1164
9 Li :fyyy -0.0258 0.1738 0.0715 -0.1164
10 Li :fyzz 0.2716 0.1776 -0.2104 0.5066
11 Li :fxxy 0.0840 -0.5176 0.1825 -0.0377
12 Li :fyyy 0.0840 -0.5176 0.1825 -0.0377
13 Li :fyzz -0.9741 -0.2907 -0.6660 0.1717
14 Li :g500 0.6219 -0.1612 -0.4549 -0.9019
15 Li :g500 0.6219 -0.1612 -0.4549 -0.9019
16 Li :g500 0.6175 -0.1426 -0.5554 -0.8595
17 F :py 0.3053 -0.1049 -0.2015 0.3468
18 F :py 0.3501 -0.0317 0.6361 -0.5327
19 F :py -1.4857 0.1361 -2.8611 2.4129
20 F :py 1.7168 -0.5397 4.4117 -2.9577
22 F :dyz 0.0053 -0.0027 -0.0037 0.0203
23 F :dyz 0.0447 0.0202 -0.1468 0.2077
24 F :fxxy 0.0045 -0.0006 0.0114 -0.0103
25 F :fyyy 0.0045 -0.0006 0.0114 -0.0103
26 F :fyzz 0.0050 -0.0006 0.0118 -0.0073
27 F :fxxy 0.1476 -0.0150 0.2894 -0.2395
28 F :fyyy 0.1476 -0.0150 0.2894 -0.2395
29 F :fyzz 0.1467 -0.0118 0.2878 -0.2581
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8200 1.6982 -0.8177 -3.0846 -0.1008 -0.0000 0.1775
2 Li :dxy -3.6819 -7.8378 3.8245 11.5180 0.4811 0.0000 -0.6118
3 Li :dxy 1.8216 1.6528 -0.7442 -1.4387 -0.0585 -0.0000 0.0656
4 Li :fxyz 0.0278 -0.1677 -0.3782 0.1134 0.0534 -0.0000 1.5742
5 Li :fxyz -0.0819 0.5969 1.1393 -0.0562 0.0279 0.0000 -1.0318
6 Li :g500 0.2800 0.5931 -0.2816 -1.0733 -0.1591 -0.2887 0.0598
7 Li :g500 0.2800 0.5931 -0.2816 -1.0733 -0.1591 0.2887 0.0598
8 Li :g500 0.2806 0.5793 -0.3178 -1.1032 0.6429 -0.0000 0.0434
9 F :dxy 0.0004 -0.0006 0.0010 -0.0022 0.0112 0.0000 0.0075
11 F :dxy 0.0019 -0.0015 0.0364 -0.0058 -0.1253 -0.0000 0.0474
13 F :fxyz 0.0004 -0.0058 -0.0137 0.0041 0.0384 -0.0000 0.0242
Orbital 8 9 10
1 Li :dxy 0.8265 -0.3110 0.1883
2 Li :dxy -9.8867 0.1570 0.2163
3 Li :dxy 0.9529 0.0005 -0.0120
4 Li :fxyz 0.0568 -0.7998 0.3482
5 Li :fxyz -0.0098 0.1649 -0.2155
6 Li :g500 1.0893 0.0356 -0.0435
7 Li :g500 1.0893 0.0356 -0.0435
8 Li :g500 1.1242 -0.4519 0.0244
9 F :dxy -0.0001 -0.0022 -0.0382
10 F :dxy -0.0102 0.1514 -0.0282
11 F :dxy -0.0928 1.4729 -0.0340
12 F :fxyz 0.0008 0.0007 -0.0918
13 F :fxyz 0.0040 0.0075 1.0533
14 F :g500 0.0018 -0.0312 -0.0255
15 F :g500 0.0018 -0.0312 -0.0255
16 F :g500 0.0021 -0.0302 -0.0276
Total CPU time used in SIRIUS : 2.35 seconds
Total wall time used in SIRIUS : 0.86 seconds
Date and time (Linux) : Wed Jan 22 22:21:07 2020
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.3361116383505305
Iter. 1: Coupled cluster CC2 energy : -107.3359936686519802
Iter. 2: Coupled cluster CC2 energy : -107.3390100998148000
Iter. 3: Coupled cluster CC2 energy : -107.3399511739928585
Iter. 4: Coupled cluster CC2 energy : -107.3398041363406179
Iter. 5: Coupled cluster CC2 energy : -107.3397896900931983
Iter. 6: Coupled cluster CC2 energy : -107.3398098125912128
Iter. 7: Coupled cluster CC2 energy : -107.3398124169607115
Iter. 8: Coupled cluster CC2 energy : -107.3398113258810440
Iter. 9: Coupled cluster CC2 energy : -107.3398112486237324
Iter. 10: Coupled cluster CC2 energy : -107.3398111699788160
Iter. 11: Coupled cluster CC2 energy : -107.3398111339158447
Iter. 12: Coupled cluster CC2 energy : -107.3398111538856341
Iter. 13: Coupled cluster CC2 energy : -107.3398111560596817
CC2 energy converged to within 0.10D-07 is -107.339811156060
Final 2-norm of the CC vector function: 3.77126963D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9656180119
Total MP2 energy: -107.3361116384
Total CC2 energy: -107.3398111561
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2415062555 6.5717195079
2 0.3137277763 8.5369670588
3 0.3200810564 8.7098486031
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.098304900546779
@@ 1 2 -107.026083379737258
@@ 1 3 -107.019730099693291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3908 %
Double Excitation Contribution : 7.6092 %
||T1||/||T2|| : 3.4845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.797328 |
| 1 1 | 3 4 | 171 | | -0.439906 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.058066 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.061177 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.058066 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.061177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9184
Printed all single excitations greater than 0.192240
Printed all double excitations greater than 0.055170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8149 %
Double Excitation Contribution : 7.1851 %
||T1||/||T2|| : 3.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.571332 |
| 2 2 | 2 1 | 226 | | 0.328967 |
| 3 3 | 1 1 | 256 | | 0.571332 |
| 3 3 | 2 1 | 257 | | -0.328967 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.054614 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.054614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.192681
Printed all double excitations greater than 0.053610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0237 %
Double Excitation Contribution : 7.9763 %
||T1||/||T2|| : 3.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.355515 |
| 2 2 | 1 1 | 225 | | 0.544388 |
| 2 2 | 2 1 | 226 | | -0.262924 |
| 3 3 | 1 1 | 256 | | 0.544388 |
| 3 3 | 2 1 | 257 | | -0.262924 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 24 4 3 | 170 136 | 14501 | -0.011366 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | 15221 | 0.011394 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.023500 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | 15923 | 0.020513 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.017699 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | 17006 | 0.017151 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | 17375 | 0.019679 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.011452 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.012094 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013853 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.014526 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | 25595 | 0.018423 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.026525 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.020699 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.028419 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | 27198 | 0.011767 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | 27431 | -0.015817 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | -0.011411 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011315 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.023970 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.014009 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.025044 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.021502 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.021958 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.024272 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.013596 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.013459 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011452 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012094 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013853 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.014526 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | 33066 | 0.018423 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.026525 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.020699 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.028419 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | 34886 | 0.011767 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | 35150 | -0.015817 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.011411 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.011315 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.023970 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.014009 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.025044 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.021502 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.021958 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.024272 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.013596 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.013459 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.026033 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.050590 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.049695 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.040459 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.045965 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.013445 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.019662 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.026296 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013395 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015799 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013171 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.018410 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.023239 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.022788 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.019275 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.011607 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.044857 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.043346 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.042698 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.034693 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.040080 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | 0.011430 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.017005 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022893 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.011704 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.014466 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.011619 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.043346 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.030935 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.019477 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.019017 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.016587 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.042698 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.019477 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.034693 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.019017 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040080 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.016587 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.011430 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.017005 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022893 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.011704 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.014466 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.011619 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.026033 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.050590 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.049695 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.040459 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.045965 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.013445 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019662 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.026296 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013395 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015799 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013171 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.018410 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.023239 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.022788 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.019275 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.011607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191858
Printed all double excitations greater than 0.011297
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2407697646 6.5516785695
2 0.3080067568 8.3812901982
3 0.3120197797 8.4904901057
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.099041391503292
@@ 1 2 -107.031804399273597
@@ 1 3 -107.027791376391150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9272 %
Double Excitation Contribution (+/-): 1.1210 % / 1.9518 %
||T1||/||T2|| : 5.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.811799 |
| 1 1 | 3 4 | 171 | | -0.450588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009364 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.008545 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008542 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009011 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010338 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010602 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.012837 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.008136 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010686 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.021912 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.011603 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.020778 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019515 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.009579 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.007162 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020222 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.020962 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013927 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007334 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.012380 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010904 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.010447 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.010240 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011162 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010877 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.008267 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014265 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016449 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022501 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025949 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.026842 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.029517 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.024063 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.027061 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.028270 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031116 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.009650 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.010223 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010485 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010990 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.016966 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.018012 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.008865 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009248 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.011454 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.013048 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.007912 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.007567 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007577 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008545 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.007131 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008435 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011485 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.013956 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.013354 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.014865 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.013217 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.015374 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014689 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016241 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009248 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009779 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007142 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014265 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016449 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022501 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025949 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.026842 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.029517 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.024063 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.027061 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.028270 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031116 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.009650 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.010223 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010485 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010990 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.016966 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.018012 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.008865 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009248 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.011454 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.013048 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.007912 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.007567 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007577 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008545 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.007131 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008435 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011485 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.013956 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.013354 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.014865 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.013217 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.015374 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014689 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016241 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009248 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009779 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.007012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5959 %
Double Excitation Contribution (+/-): 0.9565 % / 1.4475 %
||T1||/||T2|| : 6.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.556308 |
| 2 2 | 2 1 | 226 | | -0.355203 |
| 3 3 | 1 1 | 256 | | 0.556308 |
| 3 3 | 2 1 | 257 | | -0.355203 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006972 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | -0.006906 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.007330 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006384 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.012506 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.013071 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.006762 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006414 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006365 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006728 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.011902 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.012544 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.006393 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.006716 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010012 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.010744 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010512 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011055 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006497 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006783 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011541 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012170 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006459 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006834 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | -0.006518 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.006894 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | -0.006376 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.006789 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006972 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | -0.006906 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.007330 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.006384 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.012506 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.013071 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.006762 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006414 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.006365 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006728 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.011902 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.012544 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | -0.006393 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | 0.006716 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.010012 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.010744 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010512 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011055 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006497 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006783 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011541 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012170 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006459 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.006834 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | -0.006518 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.006894 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | -0.006376 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.006789 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.012260 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021152 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017770 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023532 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.006939 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010027 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013753 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007055 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008382 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006813 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009406 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009177 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013661 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008559 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.020490 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021125 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.010632 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020531 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.018373 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.016730 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.015338 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018862 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020508 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007828 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008646 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010653 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011967 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.006894 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007631 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021125 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.010632 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.018131 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.012751 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008146 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.012114 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.007892 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010610 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011798 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007409 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.020531 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.018373 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012751 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008146 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.007487 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.016730 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.015338 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.012114 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007892 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006279 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018862 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020508 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010610 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011798 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007828 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008646 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.010653 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011967 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007409 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.006894 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007631 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.012260 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021152 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.017770 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023532 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.006939 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.010027 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013753 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007055 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008382 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006813 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009406 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009177 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013661 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.006202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4420 %
Double Excitation Contribution (+/-): 0.7548 % / 1.8032 %
||T1||/||T2|| : 6.1719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.575292 |
| 2 2 | 2 1 | 226 | | -0.344033 |
| 3 3 | 1 1 | 256 | | -0.575292 |
| 3 3 | 2 1 | 257 | | 0.344033 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.007270 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | -0.007172 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.007610 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006701 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.012787 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.013983 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006737 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006554 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006988 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.012264 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.013144 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.006653 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010433 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.011209 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010892 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011513 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006663 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011971 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012657 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006656 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | -0.006775 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.007150 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | -0.006630 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.007035 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.007270 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.007172 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.007610 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006701 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012787 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.013983 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006737 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.006554 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.006988 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.012264 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.013144 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006653 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.010433 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.011209 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010892 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011513 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006663 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011971 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012657 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006656 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | 0.006775 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.007150 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | 0.006630 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.007035 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.013223 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.022423 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.018731 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024563 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007226 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010432 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.014283 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007316 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008682 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007059 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009544 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009226 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013486 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008367 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.023254 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.010693 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023647 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.018201 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.023007 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.015052 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.018787 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.020086 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021124 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.008284 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008843 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.011584 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011967 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.007599 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007520 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010693 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023647 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019602 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.007733 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.013426 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007508 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.012944 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010999 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011144 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006812 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006517 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018201 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023007 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.007733 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.013426 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.007577 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015052 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.018787 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007508 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.012944 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.006590 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.020086 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021124 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010999 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011144 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.008284 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.008843 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.011584 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011967 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006812 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006517 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.007599 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007520 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.013223 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022423 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.018731 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024563 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007226 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.010432 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.014283 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007316 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008682 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007059 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.009544 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009226 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013486 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.006398
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466986091 6.7130106358
2 0.3099193030 8.4333332284
3 0.3267423910 8.8911127404
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.093112546977153
@@ 2 2 -107.029891853044091
@@ 2 3 -107.013068765014438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4854 %
Double Excitation Contribution : 7.5146 %
||T1||/||T2|| : 3.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.797421 |
| 1 2 | 3 1 | 127 | | -0.435992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.060098 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.065649 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.061226 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.066053 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.056571 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.057810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4051 %
Double Excitation Contribution : 7.5949 %
||T1||/||T2|| : 3.4881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.810176 |
| 2 1 | 2 4 | 95 | | -0.460114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.061688 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.063680 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.062938 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.064264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192255
Printed all double excitations greater than 0.055118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5918 %
Double Excitation Contribution : 7.4082 %
||T1||/||T2|| : 3.5353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.835798 |
| 1 2 | 4 1 | 128 | | 0.324327 |
| 1 2 | 7 1 | 131 | | 0.223753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | 0.056104 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.074289 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.055045 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.072105 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.063031 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.062831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054436
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2460467783 6.6952734188
2 0.3088764422 8.4049555414
3 0.3248804822 8.8404476242
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.093764377729400
@@ 2 2 -107.030934713887319
@@ 2 3 -107.014930673833348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3075 %
Double Excitation Contribution (+/-): 0.8479 % / 1.8445 %
||T1||/||T2|| : 6.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.811168 |
| 1 2 | 2 1 | 126 | | -0.203196 |
| 1 2 | 3 1 | 127 | | -0.445319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.033349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.032818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0249 %
Double Excitation Contribution (+/-): 1.0517 % / 1.9234 %
||T1||/||T2|| : 5.7107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.821126 |
| 2 1 | 2 4 | 95 | | -0.478824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.006951 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008832 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007160 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009112 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007118 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010702 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009418 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010560 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.008625 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.013019 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008226 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.006908 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011643 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.023667 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011374 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.022225 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020188 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.008757 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015511 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016948 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023585 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025707 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028711 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.031188 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023726 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025768 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029410 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032217 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.008374 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.008852 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.011701 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.012079 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017037 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018139 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.008814 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009229 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011413 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.013060 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008255 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007859 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007475 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008497 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011483 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.011136 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.010658 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011301 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.011523 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007977 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007023 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007043 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013632 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.011437 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015568 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010936 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015332 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016205 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017085 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010056 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.010067 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.007018 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007322 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007796 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008695 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012662 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014023 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.014256 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015625 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013751 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014983 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015415 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016907 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009398 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009983 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007304 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008221 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020098 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.021996 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013025 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.012130 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007122 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015978 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.015870 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.025483 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.026961 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.031362 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.022305 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.025883 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.029997 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.032436 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.008369 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.008788 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.011756 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.012042 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.017444 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.018172 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.009040 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.009230 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007166 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.011761 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.013099 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.008389 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.007850 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007661 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.006899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2700 %
Double Excitation Contribution (+/-): 0.8632 % / 1.8667 %
||T1||/||T2|| : 5.9691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.198538 |
| 1 2 | 2 1 | 126 | | 0.838021 |
| 1 2 | 4 1 | 128 | | 0.346274 |
| 1 2 | 7 1 | 131 | | 0.248951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.034785 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197251
Printed all double excitations greater than 0.033045
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466986091 6.7130106358
2 0.3099193030 8.4333332284
3 0.3267423910 8.8911127404
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.093112546977153
@@ 3 2 -107.029891853044091
@@ 3 3 -107.013068765014452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4854 %
Double Excitation Contribution : 7.5146 %
||T1||/||T2|| : 3.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.797421 |
| 1 3 | 3 1 | 143 | | -0.435992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.056571 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.057810 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.060098 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.065649 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.061226 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.066053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4051 %
Double Excitation Contribution : 7.5949 %
||T1||/||T2|| : 3.4881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.810176 |
| 3 1 | 2 4 | 95 | | -0.460114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.062938 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.064264 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.061688 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.063680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192255
Printed all double excitations greater than 0.055118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5918 %
Double Excitation Contribution : 7.4082 %
||T1||/||T2|| : 3.5353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.835798 |
| 1 3 | 4 1 | 144 | | 0.324327 |
| 1 3 | 7 1 | 147 | | 0.223753 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | 0.056104 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.074289 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.055045 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.072105 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.063031 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.062831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054436
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2460467783 6.6952734188
2 0.3088764422 8.4049555414
3 0.3248804822 8.8404476242
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.093764377729414
@@ 3 2 -107.030934713887319
@@ 3 3 -107.014930673833348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3075 %
Double Excitation Contribution (+/-): 0.8479 % / 1.8445 %
||T1||/||T2|| : 6.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.811168 |
| 1 3 | 2 1 | 142 | | -0.203196 |
| 1 3 | 3 1 | 143 | | -0.445319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.033349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.032818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0249 %
Double Excitation Contribution (+/-): 1.0517 % / 1.9234 %
||T1||/||T2|| : 5.7107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.821126 |
| 3 1 | 2 4 | 95 | | -0.478824 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.006951 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008832 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007160 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009112 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007118 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010702 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009418 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010560 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.008625 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.013019 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008226 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.006908 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011643 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.023667 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011374 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.022225 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020188 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.008757 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015978 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.015870 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025483 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.026961 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.031362 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.022305 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025883 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029997 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032436 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.008369 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.008788 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.011756 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.012042 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017444 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018172 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.009040 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009230 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011761 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.013099 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008389 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007850 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007661 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008494 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011483 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.011136 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.010658 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011301 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.011523 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007977 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007023 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008695 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014023 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015625 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014983 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016907 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009983 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007304 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007043 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013632 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011437 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015568 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010936 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015332 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016205 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017085 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010056 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.010067 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.007018 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007322 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008221 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020098 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.021996 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013025 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.012130 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007122 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016948 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025707 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.031188 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.025768 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.032217 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.008852 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.012079 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.018139 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.009229 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.013060 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.007859 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008497 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007166 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015511 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023585 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.028711 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.023726 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.029410 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.008374 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.011701 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.017037 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.008814 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.011413 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.008255 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007475 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007796 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012662 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.014256 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.013751 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.015415 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.006899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2700 %
Double Excitation Contribution (+/-): 0.8632 % / 1.8667 %
||T1||/||T2|| : 5.9691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.198538 |
| 1 3 | 2 1 | 142 | | 0.838021 |
| 1 3 | 4 1 | 144 | | 0.346274 |
| 1 3 | 7 1 | 147 | | 0.248951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.034785 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197251
Printed all double excitations greater than 0.033045
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3137281009 8.5369758912
2 0.3149214521 8.5694486300
3 0.3802157694 10.3461973845
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.026083055152412
@@ 4 2 -107.024889703926007
@@ 4 3 -106.959595386633382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5501 %
Double Excitation Contribution : 7.4499 %
||T1||/||T2|| : 3.5246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.570540 |
| 2 3 | 2 1 | 97 | | -0.328506 |
| 3 2 | 1 1 | 65 | | 0.570497 |
| 3 2 | 2 1 | 66 | | -0.328482 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011171 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011924 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012643 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014449 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.015126 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028345 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.041102 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.048840 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040312 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048204 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.014367 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.020583 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027778 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014172 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016686 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013798 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025482 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036668 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043288 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035471 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042678 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.012104 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017684 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.024287 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012381 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.015353 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012149 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012763 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016290 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023311 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024662 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023473 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025043 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015129 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013346 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.027851 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.013904 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.026166 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022308 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.011562 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022894 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.025176 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.014205 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.013981 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025484 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036672 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.043292 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.035474 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042680 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.012105 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.017686 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.024290 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012930 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.012762 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.011593 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012792 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.012764 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.015130 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013345 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.027849 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.013903 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.026165 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022307 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.011561 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022892 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025174 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015001 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021552 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021834 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021552 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022185 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013312 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011172 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011925 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012644 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014450 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.015128 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012382 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015355 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012150 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.028346 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.041106 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.048845 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.040315 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048207 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.014368 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.020584 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027780 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015001 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021553 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021836 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021554 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022187 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.014203 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.013980 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012928 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.012761 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.011592 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012791 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014173 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016687 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013799 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013313 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.016290 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023312 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.024664 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023475 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.010918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7742 %
Double Excitation Contribution : 7.2258 %
||T1||/||T2|| : 3.5832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.573493 |
| 2 3 | 2 1 | 97 | | 0.325715 |
| 3 2 | 1 1 | 65 | | 0.573655 |
| 3 2 | 2 1 | 66 | | -0.325809 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011239 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011994 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012719 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014534 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.015215 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025213 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.039653 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.048564 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040110 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048405 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.014387 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.020710 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027917 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014246 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016774 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013875 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025212 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036464 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043369 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035589 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.043071 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.012272 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017856 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.024528 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012521 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.015534 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012252 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012647 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011097 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020491 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.023521 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.022589 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024665 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014955 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013431 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.028035 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.013986 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.026329 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.022440 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.011636 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023025 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.025322 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.014280 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.014056 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.025202 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.036453 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.043358 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.035581 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043058 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.012268 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.017850 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.024520 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012811 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.012644 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.011490 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012684 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012643 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014950 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013434 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.028042 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.013990 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.026336 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022447 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.011640 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023032 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025330 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014285 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020490 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021434 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.020944 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022200 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013310 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011235 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011990 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012716 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014530 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.015211 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012517 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.015529 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012249 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.025202 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.039641 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.048552 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040100 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048391 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.014382 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.020704 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027909 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.014279 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020483 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.021428 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020939 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.022195 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.014284 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.014059 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012814 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.012646 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.011493 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012688 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014242 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016769 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013871 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013306 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011091 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.020483 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.023513 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022584 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.010752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2737 %
Double Excitation Contribution : 7.7263 %
||T1||/||T2|| : 3.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.346055 |
| 2 3 | 2 1 | 97 | | 0.551484 |
| 3 2 | 1 1 | 65 | | 0.346165 |
| 3 2 | 2 1 | 66 | | 0.551673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019166 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024299 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.033306 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.024266 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.031928 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014490 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017820 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017041 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020827 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029510 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.020570 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.028242 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012771 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015563 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011399 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.023681 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.014368 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.013706 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.023351 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.041174 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.045340 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.040223 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.045588 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014942 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.019013 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026785 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013622 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.016009 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.013057 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.012767 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.013193 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.019979 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.018124 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.014786 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.014442 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016896 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017045 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020817 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.029494 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.020563 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.028240 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012766 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015555 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012381 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.025717 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.013696 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.024450 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.021142 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.022317 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.023673 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.014363 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.013702 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026775 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013617 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.016003 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.013053 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.019988 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.018125 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014788 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.014448 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016905 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.011982 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.013932 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.014462 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020626 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.037160 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.039904 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.036056 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040249 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013045 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.016173 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.023552 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.011894 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.014704 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.011481 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019170 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024287 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.033288 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.024258 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.031926 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014484 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017810 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020625 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.037147 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.039887 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.036041 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040235 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013040 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016167 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012386 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.025728 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.013702 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.024459 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021149 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.022325 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.013380 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013581 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.012031 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011395 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.011977 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.013927 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.014458 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.023543 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.011890 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.014699 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.011478 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.023348 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.041161 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.045320 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.040206 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.045572 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.014936 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.019006 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.012765 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.013191 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.013380 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013579 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.012029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.192118
Printed all double excitations greater than 0.011119
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3120170961 8.4904170833
2 0.3146454322 8.5619377448
3 0.3793092631 10.3215300923
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.027794059915479
@@ 4 2 -107.025165723884214
@@ 4 3 -106.960501892972871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4420 %
Double Excitation Contribution (+/-): 0.7548 % / 1.8032 %
||T1||/||T2|| : 6.1719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.575231 |
| 2 3 | 2 1 | 97 | | -0.344076 |
| 3 2 | 1 1 | 65 | | 0.575295 |
| 3 2 | 2 1 | 66 | | -0.344111 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007268 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | -0.007171 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.007610 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012345 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019546 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024110 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019977 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024237 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007247 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010368 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014004 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007158 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008436 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006955 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010906 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010688 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017318 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018200 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021318 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015054 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017544 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020088 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021457 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008285 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008906 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011583 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012245 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007598 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007764 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006658 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010268 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012230 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011593 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013068 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007921 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006700 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012785 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013980 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006554 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.006988 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.012264 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.013144 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010433 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011209 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010891 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011512 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011969 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012655 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.006773 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.007149 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.006628 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007033 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010906 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017317 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021315 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017541 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021455 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008905 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012244 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006738 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.006655 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006665 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006657 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007920 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006701 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.012787 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.013982 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006555 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.006989 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.012265 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.013146 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010434 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011211 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010892 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011513 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011970 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012656 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009341 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007738 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010748 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007513 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010585 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011002 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011571 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006814 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006969 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007268 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.007170 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.007609 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007763 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012345 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019544 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.024106 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019973 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024234 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007246 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010367 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014002 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010688 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009339 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010746 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010584 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011571 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.006774 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.007150 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | -0.006629 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.007034 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006739 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.006655 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006666 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007157 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008435 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006954 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006968 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010265 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012228 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011592 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013067 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018198 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007737 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015051 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007511 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020086 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011001 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007597 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008284 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011582 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.006398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3111 %
Double Excitation Contribution (+/-): 0.7869 % / 1.9020 %
||T1||/||T2|| : 6.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.586624 |
| 2 3 | 2 1 | 97 | | -0.334411 |
| 3 2 | 1 1 | 65 | | -0.586559 |
| 3 2 | 2 1 | 66 | | 0.334372 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007429 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.007326 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.007777 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.014355 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.020918 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.025023 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020682 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024857 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007437 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.010617 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014332 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007321 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008625 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007111 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011409 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.011314 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017981 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.019050 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.021961 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015708 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018009 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020857 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021897 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008483 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009093 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011920 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012474 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007829 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007889 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007977 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.011401 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012436 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011716 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012843 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007753 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006867 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013104 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.014333 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006713 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007151 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.012565 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.013461 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010675 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011473 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011138 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011773 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.012247 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012947 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.006917 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.007302 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.006773 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007188 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011409 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017983 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021964 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018012 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021899 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009094 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012475 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006575 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007754 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006865 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013102 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014331 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006712 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007150 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.012564 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.013460 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.010674 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.011472 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011137 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011772 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.012246 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012946 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009617 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007864 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010625 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007721 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010611 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011105 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011200 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006791 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006747 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007430 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.007327 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.007778 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007890 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014355 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.020920 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025026 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020685 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024859 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007438 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010617 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014333 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011314 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009618 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010626 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010612 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011201 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | 0.006916 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.007302 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.006772 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007187 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006574 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007322 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008626 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007112 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006748 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007978 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011402 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012437 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011717 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012845 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019053 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007865 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015710 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007722 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020858 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011106 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007830 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008484 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011921 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.006559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1320 %
Double Excitation Contribution (+/-): 0.8952 % / 1.9728 %
||T1||/||T2|| : 5.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.369650 |
| 2 3 | 2 1 | 97 | | 0.554112 |
| 3 2 | 1 1 | 65 | | 0.369586 |
| 3 2 | 2 1 | 66 | | 0.554020 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009024 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014846 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017755 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013594 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017050 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007700 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009512 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007896 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.021475 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013007 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.014613 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015730 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013053 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011636 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013951 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015083 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.006781 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007548 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008311 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.011176 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.011863 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (+) 57196 | -0.006812 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.007187 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.006863 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013343 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017766 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.022662 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.019077 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022827 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007376 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.009536 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013399 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006883 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.008092 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009770 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010640 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009063 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.009658 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007376 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007899 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007302 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007731 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008536 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009011 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007897 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013007 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015732 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011639 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015086 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.006782 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008311 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.011817 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.012880 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.006840 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.011344 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.012250 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009808 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010580 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.010521 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011174 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.011178 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.011865 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (+) 66062 | -0.006813 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.007189 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.006864 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013401 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006884 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.008094 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009768 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010638 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009061 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.009655 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007374 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007897 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007301 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007730 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008536 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009010 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.006974 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (+) 57142 | -0.006832 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | 0.007244 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011973 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015747 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.018306 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.019934 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.011473 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.016985 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.018882 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020149 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.007411 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008106 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.011109 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.011775 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | 0.007388 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.007437 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009026 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014846 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017757 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013598 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017054 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007700 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009513 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.021479 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011977 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015750 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.019938 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.016987 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020153 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008108 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.011815 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.012878 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.006839 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.011342 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.012248 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.009806 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.010578 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.010519 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011172 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.006975 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (+) 66008 | -0.006833 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | 0.007245 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.011777 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.007438 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013347 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017771 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.022666 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.019080 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022830 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007378 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009538 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.014615 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.018309 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013056 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.011475 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013955 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.018885 |
| 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | -0.007389 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007412 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007548 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.011111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.006774
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3398111560596817
Iter. 1: Coupled cluster CCSD energy : -107.3318444738094257
Iter. 2: Coupled cluster CCSD energy : -107.3355127112828598
Iter. 3: Coupled cluster CCSD energy : -107.3372655498458812
Iter. 4: Coupled cluster CCSD energy : -107.3371331246444527
Iter. 5: Coupled cluster CCSD energy : -107.3370901261623942
Iter. 6: Coupled cluster CCSD energy : -107.3370798546037150
Iter. 7: Coupled cluster CCSD energy : -107.3370738010737853
Iter. 8: Coupled cluster CCSD energy : -107.3370711442030512
Iter. 9: Coupled cluster CCSD energy : -107.3370711565775650
Iter. 10: Coupled cluster CCSD energy : -107.3370711467075296
CCSD energy converged to within 0.10D-07 is -107.337071146708
Final 2-norm of the CC vector function: 5.22005587D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9656180119
Total RSTAR energy: -107.3398111561
Total CCSD energy: -107.3370711467
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2812782990 7.6539718643
2 0.3425471808 9.3211829474
3 0.3579822872 9.7411935560
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.055792847696310
@@ 1 2 -106.994523965883999
@@ 1 3 -106.979088859555858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4617 %
Double Excitation Contribution : 4.5383 %
||T1||/||T2|| : 4.5864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.782903 |
| 1 1 | 2 4 | 170 | | -0.207895 |
| 1 1 | 3 4 | 171 | | -0.460921 |
| 1 1 | 6 4 | 174 | | 0.201050 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.044410 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.044410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4082 %
Double Excitation Contribution : 4.5918 %
||T1||/||T2|| : 4.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.537118 |
| 2 2 | 2 1 | 226 | | 0.372129 |
| 3 3 | 1 1 | 256 | | 0.537118 |
| 3 3 | 2 1 | 257 | | -0.372129 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.008706 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009345 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.010084 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.011536 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012047 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.015319 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.009404 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | -0.016549 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.010664 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.014509 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.009416 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.015869 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.011215 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.018307 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.011759 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.010082 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | 0.010523 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.008706 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009345 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.010084 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011536 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012047 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.015319 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.009404 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.016549 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.010664 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.014509 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.009416 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.015869 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011215 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.018307 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.011759 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.010082 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.010523 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.014423 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.033942 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.035265 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.031674 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.039299 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.012923 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.016609 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.025127 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.013276 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015956 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012908 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.008988 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.017138 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.027930 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.027306 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.027762 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.011075 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.009941 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.017748 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.009305 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011145 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.009458 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.015074 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.013725 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | 0.008631 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.010812 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.011088 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.021434 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.019134 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.029103 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.008749 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.012774 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.018725 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.009906 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012387 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.009767 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.011088 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.011246 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.011081 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018979 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012811 |
| 3 2 3 2 | 15 2 1 1 | 270 226 | 36541 | 0.008758 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.021434 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.011246 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.019134 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.011081 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.029103 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018979 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.008749 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.012774 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.018725 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012811 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.009906 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012387 |
| 3 2 3 2 | 2 15 1 1 | 257 239 | 33135 | -0.008758 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.009767 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.014423 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033942 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.035265 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.031674 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.039299 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.012923 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.016609 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.025127 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013276 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015956 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012908 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.008988 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.017138 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.027930 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.027306 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.027762 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.011075 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.009941 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.017748 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.009305 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011145 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.009458 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.015074 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.013725 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | -0.008631 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.010812 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | 0.010206 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010275 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010275 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.010206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.195354
Printed all double excitations greater than 0.008571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3209 %
Double Excitation Contribution : 4.6791 %
||T1||/||T2|| : 4.5135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.311161 |
| 2 2 | 1 1 | 225 | | 0.554600 |
| 2 2 | 2 1 | 226 | | -0.285628 |
| 3 3 | 1 1 | 256 | | 0.554600 |
| 3 3 | 2 1 | 257 | | -0.285628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.013688 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | 15923 | 0.013146 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.012271 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | 17006 | 0.012270 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | 17375 | 0.015114 |
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.008718 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009589 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.010251 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.011795 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012375 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | 25595 | 0.008736 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.013841 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.011581 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.018049 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | 27431 | -0.011172 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.013136 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.016521 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.014498 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.016030 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.018798 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.008690 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.010155 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.010799 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.008718 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009589 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.010251 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011795 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012375 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | 33066 | 0.008736 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.013841 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.011581 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.018049 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | 35150 | -0.011172 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.013136 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.016521 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.014498 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016030 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.018798 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.008690 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.010155 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.010799 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.014800 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.032059 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.034053 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.030216 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.039268 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.012530 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.017183 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.025487 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013547 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016314 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013446 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.009362 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.012988 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.019339 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.018672 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.019531 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.012903 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.023984 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.025633 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.026967 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.023544 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.030388 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | 0.009240 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.013268 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.019193 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.010099 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.012575 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010124 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.025633 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.020550 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.014715 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.014419 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.014571 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.009474 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.026967 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.014715 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.023544 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.014419 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.030388 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.014571 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.009240 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.013268 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.019193 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.009474 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.010099 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012575 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.010124 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.014800 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.032059 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.034053 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.030216 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.039268 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.012530 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.017183 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.025487 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013547 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016314 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013446 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.009362 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.012988 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.019339 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.018672 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.019531 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.012903 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | -0.010510 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010510 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010510 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.010510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.008653
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2795502919 7.6069503985
2 0.3323856454 9.0446735016
3 0.3388655149 9.2209997219
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.057520854821334
@@ 1 2 -107.004685501351872
@@ 1 3 -106.998205631791066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3678 %
Double Excitation Contribution (+/-): 0.4894 % / 1.1429 %
||T1||/||T2|| : 7.7631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.785614 |
| 1 1 | 2 4 | 170 | | -0.217329 |
| 1 1 | 3 4 | 171 | | -0.467360 |
| 1 1 | 6 4 | 174 | | 0.207159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006459 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.005478 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (-) 18449 | -0.005201 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | 0.006731 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.006447 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007128 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008179 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008605 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.005227 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.010682 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.006304 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.006841 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.006658 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.013410 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.007045 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.014806 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.014124 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.006594 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.005774 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.015771 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.017715 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.011264 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.006295 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011215 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.005889 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.005493 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007703 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.008432 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.008213 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.009536 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010207 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.007294 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.006971 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.005399 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.006962 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008497 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011709 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.014311 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.014851 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.017713 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.014043 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.016966 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.018256 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022334 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.006490 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.007555 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.006876 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.008019 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.011881 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.014326 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.006355 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007578 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008344 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010990 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.005545 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.005924 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005533 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007414 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.006316 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.006820 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.008691 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.008376 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.010236 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.008600 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.010628 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010519 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.013079 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.005153 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.007106 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008603 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006642 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.005200 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005570 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.005399 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.006962 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.008497 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011709 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.014311 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.014851 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.017713 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.014043 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.016966 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.018256 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022334 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.006490 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.007555 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.006876 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.008019 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.011881 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.014326 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.006355 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007578 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008344 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010990 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.005545 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.005924 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005533 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007414 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.006316 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.006820 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.008691 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.008376 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.010236 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.008600 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.010628 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010519 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.013079 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.005153 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.007106 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008603 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006642 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.005200 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.005110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6683 %
Double Excitation Contribution (+/-): 0.4805 % / 0.8513 %
||T1||/||T2|| : 8.6076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.504318 |
| 2 2 | 2 1 | 226 | | -0.392974 |
| 2 2 | 3 1 | 227 | | -0.202743 |
| 3 3 | 1 1 | 256 | | 0.504318 |
| 3 3 | 2 1 | 257 | | -0.392974 |
| 3 3 | 3 1 | 258 | | -0.202743 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.004653 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005315 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.005614 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.006390 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.006883 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.004708 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.006786 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.007668 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.004910 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.005521 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.005854 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006718 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.004852 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006493 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007405 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005266 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.005848 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.007351 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.008546 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.005323 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006182 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.004747 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.004952 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.004653 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005315 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.005614 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.006390 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.006883 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.004708 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.006786 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.007668 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | -0.004910 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | 0.005521 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.005854 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006718 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.004852 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.006493 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.007405 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005266 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.005848 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.007351 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.008546 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.005323 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.006182 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.004747 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.004952 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005912 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.011882 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.010918 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017107 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.005384 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007691 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011444 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006142 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007460 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006043 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.006781 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.006833 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012400 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.005188 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008718 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.004766 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005899 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005330 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.009603 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011517 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.004742 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.011761 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.009523 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.010317 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008583 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012290 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.013336 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.005061 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.005916 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007405 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008677 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.004850 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005775 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011517 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.004742 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.012522 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010238 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.005396 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010097 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.005403 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009695 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.009575 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005891 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006588 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.011761 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.009523 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010238 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.005396 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.007640 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005861 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005552 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.010317 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008583 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010097 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.005403 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005861 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007001 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012290 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.013336 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009695 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.009575 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005552 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.005061 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.005916 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007405 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008677 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005891 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006588 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.004850 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005775 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005912 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.011882 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.010918 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.017107 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.005384 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.007691 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011444 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006142 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007460 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006043 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.006781 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.006833 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012400 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.005188 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008718 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.004766 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005899 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005330 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.004818 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004818 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004818 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | 0.004818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.004616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5711 %
Double Excitation Contribution (+/-): 0.3267 % / 1.1022 %
||T1||/||T2|| : 8.3057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.529314 |
| 2 2 | 2 1 | 226 | | -0.385773 |
| 3 3 | 1 1 | 256 | | -0.529314 |
| 3 3 | 2 1 | 257 | | 0.385773 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.004969 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005683 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.005939 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.006454 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.007568 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.004921 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.006930 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.008177 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.005587 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.006078 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007167 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.004919 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006690 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007845 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.004981 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.005861 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.007603 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.009036 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.005059 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006143 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.004994 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.005202 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.004969 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005683 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005939 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.006454 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007568 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.004921 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.006930 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.008177 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.005587 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006078 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007167 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.004919 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006690 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.007845 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.004981 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.005861 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.007603 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.009036 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.005059 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006143 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.004994 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.005202 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.006553 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.012888 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.011758 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.018199 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.005712 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008128 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012094 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006478 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007857 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006366 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.007049 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.007000 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012479 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.005133 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008675 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005836 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005007 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.011557 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013669 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.008996 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.014055 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.007946 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.012470 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012106 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.015187 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.004830 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.005212 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006341 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007604 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009422 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.004921 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.005141 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006105 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | 0.004795 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013669 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.014248 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.004863 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.011529 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.004856 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.011383 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008250 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011201 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005504 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006987 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008996 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014055 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.004863 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011529 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.008107 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.006324 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.005853 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.007946 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012470 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.004856 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.011383 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.006324 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.007519 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012106 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.015187 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008250 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011201 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.005853 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.004830 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.005212 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006341 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007604 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.009422 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005504 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006987 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | 0.004921 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.005141 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006105 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004795 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.006553 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.012888 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011758 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.018199 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.005712 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008128 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012094 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.006478 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007857 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006366 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007049 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007000 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012479 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.005133 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008675 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005836 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005007 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.005063 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004998 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.004998 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | -0.005063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.004781
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2781538151 7.5689503317
2 0.3476711995 9.4606145873
3 0.3589562391 9.7676961365
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.058917331625949
@@ 2 2 -106.989399947245204
@@ 2 3 -106.978114907616387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2792 %
Double Excitation Contribution : 4.7208 %
||T1||/||T2|| : 4.4926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.787454 |
| 1 2 | 2 1 | 126 | | -0.209061 |
| 1 2 | 3 1 | 127 | | -0.454274 |
| 1 2 | 6 1 | 130 | | 0.195222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.044978 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.055815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.195222
Printed all double excitations greater than 0.043455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5212 %
Double Excitation Contribution : 4.4788 %
||T1||/||T2|| : 4.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.754738 |
| 2 1 | 2 4 | 95 | | -0.529830 |
| 2 1 | 3 4 | 96 | | -0.228282 |
| 2 1 | 4 4 | 97 | | 0.206578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.042986 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.043853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4437 %
Double Excitation Contribution : 4.5563 %
||T1||/||T2|| : 4.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.809518 |
| 1 2 | 4 1 | 128 | | 0.353268 |
| 1 2 | 7 1 | 131 | | 0.269733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.047880 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.058122 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.045180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042691
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2752571929 7.4901292336
2 0.3453342824 9.3970238399
3 0.3557853478 9.6814117947
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.061813953770539
@@ 2 2 -106.991736864285116
@@ 2 3 -106.981285798927345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4576 %
Double Excitation Contribution (+/-): 0.3870 % / 1.1554 %
||T1||/||T2|| : 7.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.785753 |
| 1 2 | 2 1 | 126 | | -0.228613 |
| 1 2 | 3 1 | 127 | | -0.459610 |
| 1 2 | 6 1 | 130 | | 0.200233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.4421 % / 1.1016 %
||T1||/||T2|| : 7.9862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.750199 |
| 2 1 | 2 4 | 95 | | -0.545586 |
| 2 1 | 3 4 | 96 | | -0.242653 |
| 2 1 | 4 4 | 97 | | 0.223602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 36 3 2 | 88 92 | (-) 17924 | 0.005051 |
| 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.006310 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006359 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006719 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008029 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006084 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007977 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.005224 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010171 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006496 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006701 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.013324 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.006345 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.014599 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.013732 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.005523 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007003 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008057 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011430 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013213 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014792 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017192 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.013001 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.015229 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017795 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021403 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.005283 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.006220 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007342 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.008317 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011167 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013383 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005902 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007016 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007750 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010195 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005509 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005779 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005066 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006841 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009003 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.010053 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009564 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010829 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.011968 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007798 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007644 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009106 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.007101 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.011753 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.006902 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.011794 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.012125 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015293 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.005443 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.008154 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009806 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.005155 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005994 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007551 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.004979 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005838 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008472 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009898 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.010178 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.012037 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010109 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.011803 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012464 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015139 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.005367 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.005032 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008089 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009692 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.005108 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005722 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007453 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.005474 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005207 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005565 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005287 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005561 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.005043 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | 0.005045 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.006161 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014738 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.017282 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.009844 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005296 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010199 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005918 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | 0.005226 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007244 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.006492 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.012758 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.012914 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.017115 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.011303 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.015181 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017640 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021565 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.005022 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.006204 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.007272 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.008292 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.011225 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.013449 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.005974 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007046 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.005550 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.005860 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007212 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006809 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007919 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010270 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005551 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.005774 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005169 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006849 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.005402 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005393 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.004970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4937 %
Double Excitation Contribution (+/-): 0.3773 % / 1.1290 %
||T1||/||T2|| : 8.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.238463 |
| 1 2 | 2 1 | 126 | | 0.790332 |
| 1 2 | 4 1 | 128 | | 0.374823 |
| 1 2 | 7 1 | 131 | | 0.295846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.027694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024546
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2781538151 7.5689503317
2 0.3476711995 9.4606145873
3 0.3589562391 9.7676961365
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.058917331625963
@@ 3 2 -106.989399947245204
@@ 3 3 -106.978114907616401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2792 %
Double Excitation Contribution : 4.7208 %
||T1||/||T2|| : 4.4926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.787454 |
| 1 3 | 2 1 | 142 | | -0.209061 |
| 1 3 | 3 1 | 143 | | -0.454274 |
| 1 3 | 6 1 | 146 | | 0.195222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.044978 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.055815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.195222
Printed all double excitations greater than 0.043455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5212 %
Double Excitation Contribution : 4.4788 %
||T1||/||T2|| : 4.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.754738 |
| 3 1 | 2 4 | 95 | | -0.529830 |
| 3 1 | 3 4 | 96 | | -0.228282 |
| 3 1 | 4 4 | 97 | | 0.206578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.043853 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.042986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4437 %
Double Excitation Contribution : 4.5563 %
||T1||/||T2|| : 4.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.809518 |
| 1 3 | 4 1 | 144 | | 0.353268 |
| 1 3 | 7 1 | 147 | | 0.269733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.047880 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.058122 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.045180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042691
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2752571929 7.4901292336
2 0.3453342824 9.3970238399
3 0.3557853478 9.6814117947
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.061813953770553
@@ 3 2 -106.991736864285130
@@ 3 3 -106.981285798927360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4576 %
Double Excitation Contribution (+/-): 0.3870 % / 1.1554 %
||T1||/||T2|| : 7.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.785753 |
| 1 3 | 2 1 | 142 | | -0.228613 |
| 1 3 | 3 1 | 143 | | -0.459610 |
| 1 3 | 6 1 | 146 | | 0.200233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.4421 % / 1.1016 %
||T1||/||T2|| : 7.9862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.750199 |
| 3 1 | 2 4 | 95 | | -0.545586 |
| 3 1 | 3 4 | 96 | | -0.242653 |
| 3 1 | 4 4 | 97 | | 0.223602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 36 3 2 | 88 92 | (-) 17924 | 0.005051 |
| 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.006310 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006359 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006719 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008029 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006084 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007977 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.005224 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010171 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006496 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006701 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.013324 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.006345 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.014599 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.013732 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.005523 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007244 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.006492 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012758 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.012914 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017115 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.011303 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.015181 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017640 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021565 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.005022 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.006204 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007272 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.008292 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011225 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013449 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005974 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007046 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007919 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010270 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005551 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005774 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005169 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006849 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009003 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.010053 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009564 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010829 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.011968 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007798 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007644 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005838 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009898 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.012037 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.011803 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015139 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.005367 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.005032 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009692 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.005108 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007453 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009106 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007101 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.011753 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.006902 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.011794 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012125 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015293 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.005443 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008154 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009806 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.005155 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005994 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007551 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.005474 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005287 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005561 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005207 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005565 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.005045 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.006161 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014738 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.017282 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.009844 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005296 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010199 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005918 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | 0.005043 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | 0.005226 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008057 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013213 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.017192 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.015229 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.021403 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.006220 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.008317 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.013383 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007016 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010195 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.005779 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006841 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.005550 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.005860 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007212 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.005402 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006670 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006809 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007003 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011430 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.014792 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.013001 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017795 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.005283 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.007342 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.011167 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.005902 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007750 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005509 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005066 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005393 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.004979 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008472 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.010178 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.010109 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.012464 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.008089 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.004970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4937 %
Double Excitation Contribution (+/-): 0.3773 % / 1.1290 %
||T1||/||T2|| : 8.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.238463 |
| 1 3 | 2 1 | 142 | | 0.790332 |
| 1 3 | 4 1 | 144 | | 0.374823 |
| 1 3 | 7 1 | 147 | | 0.295846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.027694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024546
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3425481713 9.3212098984
2 0.3438582875 9.3568599753
3 0.4154050546 11.3037465435
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.994522975455141
@@ 4 2 -106.993212859193648
@@ 4 3 -106.921666092106250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2727 %
Double Excitation Contribution : 4.7273 %
||T1||/||T2|| : 4.4893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.536742 |
| 2 3 | 2 1 | 97 | | -0.371858 |
| 3 2 | 1 1 | 65 | | 0.536741 |
| 3 2 | 2 1 | 66 | | -0.371858 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010268 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010198 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010198 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | 0.010268 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.008700 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009338 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010077 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.011528 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012039 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015458 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024450 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.031078 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.028027 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038013 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.012290 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016575 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024747 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013155 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015808 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012895 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.009011 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013370 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020545 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.025581 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022747 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030341 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.009367 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012788 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019074 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.010010 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012513 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009762 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011751 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011946 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018229 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.021412 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.020723 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025909 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.009688 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.010054 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017134 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.009140 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011022 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.015308 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.016537 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.014499 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015858 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018293 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.010075 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.010515 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.013370 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020545 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.025581 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.022747 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030341 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.009367 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012788 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019074 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.009397 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.010656 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.009409 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011207 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.011751 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017134 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.009140 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011022 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.009560 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.010053 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011348 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.015308 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.016537 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014499 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015858 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018293 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010889 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016023 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017737 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.017639 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020800 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013404 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008868 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.010053 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011348 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.008700 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009338 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.010077 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.011528 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012039 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.010010 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012513 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009762 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015458 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024450 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.031078 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.028027 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038013 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012290 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.016575 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024747 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010889 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016023 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017737 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017639 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020800 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.010074 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.010515 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.009397 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.010656 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.009409 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011207 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.008850 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009560 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.008940 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.009065 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013155 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015808 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012895 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.009011 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013404 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.008868 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011946 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018229 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.021412 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020723 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025909 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.009688 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.010055 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.008850 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.008940 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.009065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.008697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5037 %
Double Excitation Contribution : 4.4963 %
||T1||/||T2|| : 4.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.539155 |
| 2 3 | 2 1 | 97 | | 0.370474 |
| 3 2 | 1 1 | 65 | | 0.539155 |
| 3 2 | 2 1 | 66 | | -0.370474 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010332 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010332 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010332 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | -0.010332 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.008717 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009347 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010114 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.011563 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012085 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013234 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022959 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.030456 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.027497 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037882 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.012178 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016618 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024712 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013143 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015793 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012909 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.009003 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013234 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020387 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.025508 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022693 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030423 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.009399 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012884 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019163 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.010069 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012603 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009829 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011709 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015482 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020024 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.019618 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025314 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.009419 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.009959 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016847 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.008995 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010845 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.015395 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.016618 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.014574 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015930 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018377 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.010125 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.010567 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.013234 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020387 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.025508 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022693 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030423 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.009399 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.012884 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.019163 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.009388 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.010625 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.009389 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011177 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011709 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016847 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.008995 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010845 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.009316 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010623 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.015395 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.016618 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014574 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015930 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018377 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010542 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015482 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017387 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.017224 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020641 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013346 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008913 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010623 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.008717 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009347 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.010114 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011563 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012085 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.010069 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012603 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009829 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.013234 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.022959 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.030456 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027497 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037882 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.012178 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.016618 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024712 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010542 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.015482 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.017387 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017224 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.020641 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.010125 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.010567 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.009388 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.010625 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.009389 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011177 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009316 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.008496 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013143 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015793 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012909 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.009003 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013346 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008913 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.015482 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.020024 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.019618 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025314 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.009419 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.009959 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.008496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.008482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4007 %
Double Excitation Contribution : 4.5993 %
||T1||/||T2|| : 4.5544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.411409 |
| 2 3 | 2 1 | 97 | | 0.511728 |
| 2 3 | 4 1 | 99 | | -0.203735 |
| 3 2 | 1 1 | 65 | | 0.411438 |
| 3 2 | 2 1 | 66 | | 0.511765 |
| 3 2 | 4 1 | 68 | | -0.203750 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 2 1 3 | 152 64 | 12500 | -0.009805 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.009734 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.009733 |
| 3 1 1 2 | 2 44 3 1 | 64 168 | 32796 | 0.009805 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.008832 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009498 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.011783 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016528 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.023992 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.019841 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.029479 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014029 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.019024 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.010098 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012109 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.010554 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010079 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012796 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.019629 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.015117 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.023319 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011308 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.014471 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.009438 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.008895 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017137 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.010199 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.010344 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012015 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024580 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.028866 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.027700 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.035939 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.012461 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015171 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.023696 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012612 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015119 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.012079 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.008659 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.011073 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.011403 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.010919 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.012916 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.013434 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.011751 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012046 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.014911 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010078 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012795 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.019627 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.015116 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.023317 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011307 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.014470 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014062 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.015471 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.013551 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015372 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017136 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.010198 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.010343 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.023694 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012611 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015118 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.012078 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.008658 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.012917 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.013435 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.011751 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012047 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.014912 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.009445 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.011064 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.011410 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009354 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.021217 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.023407 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.023004 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028563 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.009947 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011407 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.018377 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.009652 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012000 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.009101 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.008831 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.009497 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.009438 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.011782 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016527 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.023990 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.019839 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.029477 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014028 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.019023 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.009353 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.021216 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.023405 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.023002 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028561 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.009946 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011406 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.014063 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.015472 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.013552 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.015373 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.011681 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.010676 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.012571 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013612 |
| 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | 0.009421 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.010098 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012108 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.010553 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.008895 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.009444 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.011063 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.011410 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.018376 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.009651 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.011999 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.009101 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012014 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024579 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.028863 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027698 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.035937 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.012461 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015170 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.011072 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.011402 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.010918 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.011681 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.010676 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.012570 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013611 |
| 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | 0.009420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.008578
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3388650914 9.2209881961
2 0.3433720702 9.3436293288
3 0.4140977869 11.2681739810
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.998206055356277
@@ 4 2 -106.993699076519931
@@ 4 3 -106.922973359765223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5711 %
Double Excitation Contribution (+/-): 0.3267 % / 1.1023 %
||T1||/||T2|| : 8.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.529298 |
| 2 3 | 2 1 | 97 | | -0.385790 |
| 3 2 | 1 1 | 65 | | 0.529298 |
| 3 2 | 2 1 | 66 | | -0.385790 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.004997 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005062 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005062 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | 0.004997 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.004969 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005683 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005939 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006424 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011164 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014872 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013450 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018601 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.006001 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008172 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012166 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006480 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007800 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006356 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005131 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009056 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008996 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012073 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.007946 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010776 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012106 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014782 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.005212 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.006297 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007604 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009348 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.004918 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005140 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006160 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004803 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.005059 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006143 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007859 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010330 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010050 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013202 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.004888 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.005253 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008817 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005735 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.006453 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007567 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006930 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.008176 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.006077 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007166 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006690 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007845 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007603 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009035 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.004994 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005202 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005131 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009056 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012073 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010776 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014782 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.006297 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009348 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.004921 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.005588 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.004920 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.004980 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005861 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.005059 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006143 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008817 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005735 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | -0.004871 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005989 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.006453 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.007567 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006930 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.008176 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.006077 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007166 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006690 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007845 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007603 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009035 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006389 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.004863 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008250 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.004857 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008336 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008250 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010483 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005503 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006847 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.005989 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.004969 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005683 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005939 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.004918 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006160 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004803 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006424 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011164 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014872 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013450 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018601 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.006001 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008172 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012166 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006389 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008250 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008336 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010483 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.004994 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.005202 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.004921 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.005588 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.004920 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.004980 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005861 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | -0.004871 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006480 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007800 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006356 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006847 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007859 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010330 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010050 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013202 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.004888 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.005253 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008996 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.004863 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007946 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.004857 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012106 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008250 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005140 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.005212 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007604 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.004782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4929 %
Double Excitation Contribution (+/-): 0.3405 % / 1.1666 %
||T1||/||T2|| : 8.0842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.545884 |
| 2 3 | 2 1 | 97 | | -0.377043 |
| 3 2 | 1 1 | 65 | | -0.545884 |
| 3 2 | 2 1 | 66 | | 0.377043 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | -0.005180 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005180 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005180 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | 0.005180 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005121 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005861 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006117 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.007781 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.012331 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015735 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014195 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019321 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.006252 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008450 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012600 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006705 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008067 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006574 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.005381 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.004966 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009466 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009579 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012545 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008451 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011169 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012796 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015245 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.005421 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006475 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007982 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009608 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.005045 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005418 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006309 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004935 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.004916 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.005965 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.005920 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009036 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.010748 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010353 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013121 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.005141 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008701 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005642 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.006636 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007794 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.007137 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.008418 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.006246 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007380 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006877 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008069 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007833 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009304 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.005127 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005349 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005381 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009466 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012545 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011169 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015245 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.006475 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009608 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.005425 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005700 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.004916 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.005965 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008701 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005642 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.004934 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005750 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006636 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007794 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.007137 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008418 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.006246 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007380 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006877 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008069 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007833 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009304 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.006479 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.004992 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.008180 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005037 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008335 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008434 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010244 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005584 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006661 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.004934 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005750 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005121 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005861 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.006117 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.005045 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006309 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004935 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007781 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012331 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015735 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014195 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019320 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.006252 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008450 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012600 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.004966 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006479 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008180 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008335 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010244 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.005127 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005349 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.005425 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005700 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006705 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008067 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006574 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006661 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.005920 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009036 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010748 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010353 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013121 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.005141 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009579 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.004992 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008451 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005037 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012796 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008434 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005418 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.005421 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007982 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.004910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.3801 % / 1.1494 %
||T1||/||T2|| : 8.0238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.438472 |
| 2 3 | 2 1 | 97 | | 0.500174 |
| 2 3 | 4 1 | 99 | | -0.209999 |
| 3 2 | 1 1 | 65 | | 0.438530 |
| 3 2 | 2 1 | 66 | | 0.500254 |
| 3 2 | 4 1 | 68 | | -0.210029 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005054 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005346 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010008 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.012777 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011148 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015782 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007411 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010178 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005393 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006454 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.005609 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011390 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008292 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009212 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010451 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009042 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.008753 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010807 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012524 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.005089 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.005951 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006411 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007771 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005045 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006984 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008398 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.005000 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.005070 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007411 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010037 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.014089 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012609 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017414 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.005884 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007468 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011493 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006143 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007389 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | -0.005894 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005397 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.005904 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.006832 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006177 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.007126 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.005311 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006231 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005474 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.006414 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006749 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007912 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008291 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010450 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008752 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.012523 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.005950 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007770 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.005898 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006906 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.006327 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.007590 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.005619 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.006645 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006379 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007533 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006983 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008397 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.004999 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.005069 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011491 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006142 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007388 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | -0.005893 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.005905 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.006833 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006178 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007127 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.005312 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.006231 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005474 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006415 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006750 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007913 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.005401 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | 0.005582 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006521 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007951 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009541 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011430 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005644 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010152 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011232 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013780 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.005639 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.007144 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008879 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005849 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005053 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005044 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005345 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010006 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012776 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011147 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015780 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007410 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010177 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011389 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006520 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007950 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011429 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010151 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013778 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.005638 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.005898 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006907 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.006328 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007591 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.005620 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.006646 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006380 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007534 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.005471 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.005250 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006824 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005393 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006453 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.005608 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.005400 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | 0.005581 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008878 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005848 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007410 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010035 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014087 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012607 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017411 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.005883 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.007467 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009211 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009539 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009040 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005643 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005396 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.005470 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.005249 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010806 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011230 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006823 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.005088 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006410 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.007143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.004947
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3370711467075296
Iter. 1: Coupled cluster CC3 energy : -107.3478062233790240
Iter. 2: Coupled cluster CC3 energy : -107.3472545280447434
Iter. 3: Coupled cluster CC3 energy : -107.3473580007556620
Iter. 4: Coupled cluster CC3 energy : -107.3474273433030248
Iter. 5: Coupled cluster CC3 energy : -107.3474313431644731
Iter. 6: Coupled cluster CC3 energy : -107.3474252283591852
Iter. 7: Coupled cluster CC3 energy : -107.3474257274971251
Iter. 8: Coupled cluster CC3 energy : -107.3474261903639473
Iter. 9: Coupled cluster CC3 energy : -107.3474260410967389
Iter. 10: Coupled cluster CC3 energy : -107.3474260822432313
Iter. 11: Coupled cluster CC3 energy : -107.3474260891287742
CC3 energy converged to within 0.10D-07 is -107.347426089129
Final 2-norm of the CC vector function: 7.21816795D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9656180119
Total RSTAR energy: -107.3370711467
Total CC3 energy: -107.3474260891
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.357982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2766450594 7.5278950023
2 0.3417277996 9.2988864497
3 0.3548884720 9.6570065646
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.070781029686131
@@ 1 2 -107.005698289544455
@@ 1 3 -106.992537617081197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3005 %
Double Excitation Contribution : 8.6995 %
||T1||/||T2|| : 3.2396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.765938 |
| 1 1 | 2 4 | 170 | | -0.196836 |
| 1 1 | 3 4 | 171 | | -0.454266 |
| 1 1 | 6 4 | 174 | | 0.200141 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.062247 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.063457 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.062247 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.063457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.191103
Printed all double excitations greater than 0.058990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4059 %
Double Excitation Contribution : 7.5941 %
||T1||/||T2|| : 3.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.527794 |
| 2 2 | 2 1 | 226 | | 0.367268 |
| 3 3 | 1 1 | 256 | | 0.527794 |
| 3 3 | 2 1 | 257 | | -0.367268 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011190 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.011467 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012946 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012259 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.013002 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.025666 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.015454 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.012202 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | -0.024471 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.015397 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.020050 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.012771 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020031 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014008 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.021734 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013829 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011385 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011190 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.011467 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012946 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012259 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.013002 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.025666 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.015454 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.012202 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.024471 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.015397 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.020050 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.012771 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020031 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014008 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.021734 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.013829 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011385 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.023289 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.052587 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.051203 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.045164 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.049412 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.016812 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.019050 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028399 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.014312 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016529 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012519 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025380 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.039077 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.037327 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.033989 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.014122 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.011035 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019846 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011560 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.012002 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019343 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015276 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.012127 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019316 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.035012 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.030173 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.039855 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.012202 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.015409 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.022227 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.011046 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013252 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019316 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.018081 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016853 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.025795 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015278 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.035012 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.018081 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.030173 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016853 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.039855 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.025795 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.012202 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015409 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022227 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015278 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.011046 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013252 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.023289 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.052587 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.051203 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.045164 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.049412 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.016812 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019050 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028399 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014312 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016529 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012519 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025380 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.039077 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.037327 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.033989 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.014122 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.011035 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019846 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011560 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.012002 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019343 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015276 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.012127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.192256
Printed all double excitations greater than 0.011023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4122 %
Double Excitation Contribution : 8.5878 %
||T1||/||T2|| : 3.2626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.270764 |
| 2 2 | 1 1 | 225 | | 0.546970 |
| 2 2 | 2 1 | 226 | | -0.295270 |
| 3 3 | 1 1 | 256 | | 0.546970 |
| 3 3 | 2 1 | 257 | | -0.295270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.018872 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | 15923 | 0.016288 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.014516 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | 17006 | 0.013364 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | 17375 | 0.015558 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013307 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012539 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | 25595 | 0.013630 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.020541 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.016823 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.022394 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | 27431 | -0.011849 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.022976 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.013552 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.024928 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.020386 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.020461 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022440 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013307 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012539 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | 33066 | 0.013630 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.020541 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.016823 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.022394 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | 35150 | -0.011849 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.022976 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.013552 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.024928 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.020386 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020461 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022440 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.024560 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.051930 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.051108 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.044695 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.050236 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.016684 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.019863 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.029007 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014642 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016881 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012997 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.021139 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.030000 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.028488 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.025858 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.015254 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.045419 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.047190 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.045319 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.038883 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.041928 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | 0.013381 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.015872 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022755 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013257 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.047190 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.038101 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.025953 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.024781 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.020968 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.045319 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.025953 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.038883 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.024781 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.041928 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.020968 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.013381 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015872 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022755 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013257 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.024560 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.051930 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.051108 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.044695 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050236 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.016684 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019863 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.029007 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014642 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016881 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012997 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.021139 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.030000 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.028488 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.025858 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.015254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.191219
Printed all double excitations greater than 0.011722
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276654 7.528136
2 0.341730 9.298934
3 0.354895 9.657194
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.992530745682302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.765992 |
| 1 1 | 2 4 | 170 | | -0.196851 |
| 1 1 | 3 4 | 171 | | -0.454286 |
| 1 1 | 6 4 | 174 | | 0.200144 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.062189 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.063424 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.062189 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.063424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4122 %
Double Excitation Contribution : 7.5878 %
||T1||/||T2|| : 3.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.527832 |
| 2 2 | 2 1 | 226 | | 0.367260 |
| 3 3 | 1 1 | 256 | | 0.527832 |
| 3 3 | 2 1 | 257 | | -0.367260 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011186 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.011464 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012943 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012256 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.012991 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.025646 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.015443 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.012193 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | -0.024458 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.015389 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.020040 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.012765 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020024 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014003 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.021729 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013826 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011383 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011186 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.011464 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012943 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012256 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.012991 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.025646 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.015443 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.012193 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.024458 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.015389 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.020040 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.012765 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020024 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014003 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.021729 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.013826 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011383 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.023269 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.052547 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.051172 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.045140 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.049396 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.016807 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.019046 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028395 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.014311 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016529 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012520 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025362 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.039059 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.037310 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.033979 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.014117 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.011033 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019842 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011559 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.011999 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019340 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015275 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.012126 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019299 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.034985 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.030153 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.039839 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.012197 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.015405 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.022222 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.011044 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013251 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019299 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.018067 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016841 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.025784 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015274 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.034985 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.018067 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.030153 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016841 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.039839 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.025784 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.012197 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015405 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022222 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015274 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.011044 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013251 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.023269 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.052547 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.051172 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.045140 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.049396 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.016807 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019046 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028395 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014311 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016529 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012520 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025362 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.039059 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.037310 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.033979 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.014117 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.011033 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019842 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011559 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.011999 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019340 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015275 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.012126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.192263
Printed all double excitations greater than 0.011018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4217 %
Double Excitation Contribution : 8.5783 %
||T1||/||T2|| : 3.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.270780 |
| 2 2 | 1 1 | 225 | | 0.547003 |
| 2 2 | 2 1 | 226 | | -0.295285 |
| 3 3 | 1 1 | 256 | | 0.547003 |
| 3 3 | 2 1 | 257 | | -0.295285 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.018858 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | 15923 | 0.016278 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.014509 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | 17006 | 0.013359 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | 17375 | 0.015554 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013304 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012537 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | 25595 | 0.013616 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.020523 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.016810 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.022383 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | 27431 | -0.011846 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.022955 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.013540 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.024912 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.020375 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.020453 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022433 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013304 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012537 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | 33066 | 0.013616 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.020523 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.016810 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.022383 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | 35150 | -0.011846 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.022955 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.013540 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.024912 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.020375 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020453 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022433 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.024536 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.051886 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.051072 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.044668 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.050218 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.016678 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.019858 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.029002 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014641 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016880 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012997 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.021122 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.029981 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.028471 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.025850 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.015252 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.045368 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.047144 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.045282 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.038855 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.041910 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | 0.013376 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.015868 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022750 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013256 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.047144 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.038066 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.025933 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.024764 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.020960 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.045282 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.025933 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.038855 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.024764 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.041910 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.020960 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.013376 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015868 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022750 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013256 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.024536 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.051886 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.051072 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.044668 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050218 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.016678 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019858 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.029002 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014641 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016880 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012997 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.021122 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.029981 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.028471 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.025850 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.015252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.191229
Printed all double excitations greater than 0.011715
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276676 7.528742
2 0.341729 9.298911
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.005697379962299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3564 %
Double Excitation Contribution : 8.6436 %
||T1||/||T2|| : 3.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.766192 |
| 1 1 | 2 4 | 170 | | -0.196899 |
| 1 1 | 3 4 | 171 | | -0.454386 |
| 1 1 | 6 4 | 174 | | 0.200182 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.061902 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.063281 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.061902 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.063281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191161
Printed all double excitations greater than 0.058800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4392 %
Double Excitation Contribution : 7.5608 %
||T1||/||T2|| : 3.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.527945 |
| 2 2 | 2 1 | 226 | | 0.367278 |
| 3 3 | 1 1 | 256 | | 0.527945 |
| 3 3 | 2 1 | 257 | | -0.367278 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011178 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.011460 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012939 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012262 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.012936 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.025546 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.015384 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.012156 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | -0.024395 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.015350 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.020001 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.012740 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020001 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013986 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.021716 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013815 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011381 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011178 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.011460 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012939 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012262 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.012936 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.025546 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.015384 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.012156 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.024395 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.015350 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.020001 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.012740 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020001 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013986 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.021716 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.013815 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011381 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.023180 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.052373 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.051036 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.045031 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.049331 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.016781 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.019037 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028384 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.014310 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016533 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012529 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025291 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.038965 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.037234 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.033936 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.014097 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.011028 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019832 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011560 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.011982 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019310 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015267 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.012118 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019216 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.034856 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.030056 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.039764 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.012174 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.015394 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.022208 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.011043 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013254 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019216 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.018002 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016792 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.025735 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015261 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.034856 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.018002 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.030056 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016792 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.039764 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.025735 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.012174 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015394 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022208 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015261 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.011043 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013254 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.023180 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.052373 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.051036 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.045031 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.049331 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.016781 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019037 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028384 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014310 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016533 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012529 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025291 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.038965 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.037234 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.033936 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.014097 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.011028 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019832 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011560 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.011982 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019310 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015267 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.012118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.192291
Printed all double excitations greater than 0.010999
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276813 7.532466
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276813 7.532475
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.070612714154819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5644 %
Double Excitation Contribution : 8.4356 %
||T1||/||T2|| : 3.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.766941 |
| 1 1 | 2 4 | 170 | | -0.197437 |
| 1 1 | 3 4 | 171 | | -0.454796 |
| 1 1 | 6 4 | 174 | | 0.200347 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.060590 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.062585 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.060590 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.062585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058088
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.338866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2753557418 7.4928108857
2 0.3333310089 9.0703981536
3 0.3388360381 9.2201976168
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.072070347286683
@@ 1 2 -107.014095080180368
@@ 1 3 -107.008590051032868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5362 %
Double Excitation Contribution (+/-): 1.2156 % / 2.2482 %
||T1||/||T2|| : 5.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.780384 |
| 1 1 | 2 4 | 170 | | -0.207819 |
| 1 1 | 3 4 | 171 | | -0.466592 |
| 1 1 | 6 4 | 174 | | 0.208390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007830 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008395 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008937 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009644 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009950 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.011119 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011503 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022307 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.011072 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.021701 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019526 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.009056 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019956 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.020927 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013013 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011118 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.012815 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.012289 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.011348 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012054 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012047 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.008523 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.015835 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017465 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.024864 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027623 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.028454 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.031556 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025955 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.029028 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.027676 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.032241 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010264 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.011277 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.008355 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.009495 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014979 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017507 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008599 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009164 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012085 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.008165 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.008489 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008946 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010196 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014366 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016453 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.016026 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.018123 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015639 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.017790 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015900 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018788 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.007555 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008990 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010542 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.008363 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007923 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.015835 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017465 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.024864 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027623 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.028454 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.031556 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025955 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.029028 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.027676 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.032241 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010264 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.011277 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.008355 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.009495 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014979 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017507 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008599 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009164 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012085 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.008165 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.008489 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008946 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010196 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014366 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016453 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.016026 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.018123 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015639 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.017790 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015900 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018788 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.007555 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008990 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010542 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.008363 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.007445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6590 %
Double Excitation Contribution (+/-): 0.9937 % / 1.3473 %
||T1||/||T2|| : 6.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.506208 |
| 2 2 | 2 1 | 226 | | -0.389672 |
| 3 3 | 1 1 | 256 | | 0.506208 |
| 3 3 | 2 1 | 257 | | -0.389672 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011343 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011633 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007895 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007324 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010641 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.011468 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.007299 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.007886 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008503 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.009390 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006504 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008574 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009474 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006701 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007246 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009101 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010304 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006371 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007223 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.011343 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011633 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007895 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007324 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.010641 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.011468 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | -0.007299 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | 0.007886 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.008503 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.009390 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.006504 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008574 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009474 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006701 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007246 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009101 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010304 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006371 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007223 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009435 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.017884 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.015923 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022169 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007085 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009097 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013270 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006788 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007939 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009913 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009541 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015673 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009949 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006252 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006381 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019054 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021570 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008469 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020257 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.015832 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.017354 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.013769 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017537 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018534 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006219 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007248 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009078 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010452 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006267 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021570 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008469 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021920 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.016576 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008673 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015846 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008237 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013121 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012937 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007006 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007798 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.020257 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.015832 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.016576 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008673 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.011001 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008422 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006699 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.017354 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013769 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015846 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008237 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008422 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009798 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017537 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018534 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013121 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012937 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006699 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006219 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.007248 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009078 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010452 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007006 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007798 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006267 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009435 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.017884 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.015923 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022169 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.007085 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.009097 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013270 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006788 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007939 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009913 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009541 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015673 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009949 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006252 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.006120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4809 %
Double Excitation Contribution (+/-): 0.6102 % / 1.9088 %
||T1||/||T2|| : 6.2207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.528041 |
| 2 2 | 2 1 | 226 | | -0.383019 |
| 3 3 | 1 1 | 256 | | -0.528041 |
| 3 3 | 2 1 | 257 | | 0.383019 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006458 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006447 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011509 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.012711 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007171 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007948 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010917 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.012167 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.006919 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.008002 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008832 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.009976 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006620 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008826 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009997 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006408 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007295 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009385 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010846 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007212 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006458 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006447 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.011509 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012711 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.007171 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007948 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.010917 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.012167 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | 0.006919 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.008002 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008832 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.009976 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.006620 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008826 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009997 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006408 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007295 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009385 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010846 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007212 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010346 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.019257 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017038 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023471 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007487 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009569 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013961 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007128 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008325 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.010308 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009787 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015841 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009948 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.021247 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008660 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023891 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.015760 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.022755 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.013430 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.019746 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017497 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020695 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.006832 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006496 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007620 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009351 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011226 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006553 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008660 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023891 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023507 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.008279 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.017751 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007786 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.017031 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011665 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014653 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006709 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008151 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.015760 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022755 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.008279 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.017751 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.011185 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008753 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006874 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013430 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.019746 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007786 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.017031 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008753 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.010132 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017497 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020695 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011665 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014653 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006874 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.006832 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.006496 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007620 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009351 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011226 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006709 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008151 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006553 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.010346 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.019257 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017038 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023471 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007487 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.009569 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013961 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007128 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008325 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.010308 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009787 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015841 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.006349
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275355 7.492801
2 0.333331 9.070391
3 0.338836 9.220191
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.008590303049218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5362 %
Double Excitation Contribution (+/-): 1.2156 % / 2.2482 %
||T1||/||T2|| : 5.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.780384 |
| 1 1 | 2 4 | 170 | | -0.207819 |
| 1 1 | 3 4 | 171 | | -0.466592 |
| 1 1 | 6 4 | 174 | | 0.208390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007830 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008395 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008937 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009644 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009950 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.011119 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011503 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022307 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.011072 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.021701 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019526 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.009056 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019956 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.020927 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013013 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011118 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.012815 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.012289 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.011348 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012054 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012047 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.008523 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.015835 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017465 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.024864 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027623 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.028454 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.031556 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025955 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.029028 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.027676 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.032241 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010264 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.011277 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.008355 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.009495 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014979 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017507 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008599 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009164 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012085 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.008165 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.008489 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008946 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010196 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014366 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016453 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.016026 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.018123 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015639 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.017790 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015900 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018788 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.007555 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008990 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010542 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.008363 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007923 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.015835 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017465 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.024864 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027623 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.028454 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.031556 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025955 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.029028 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.027676 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.032241 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010264 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.011277 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.008355 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.009495 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014979 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017507 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008599 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009164 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012085 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.008165 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.008489 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008946 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010196 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014366 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016453 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.016026 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.018123 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015639 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.017790 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015900 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018788 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.007555 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008990 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010542 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.008363 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.007445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6590 %
Double Excitation Contribution (+/-): 0.9937 % / 1.3473 %
||T1||/||T2|| : 6.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.506208 |
| 2 2 | 2 1 | 226 | | -0.389672 |
| 3 3 | 1 1 | 256 | | 0.506208 |
| 3 3 | 2 1 | 257 | | -0.389672 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011343 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011633 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007895 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007324 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010641 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.011468 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.007299 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.007886 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008503 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.009390 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006504 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008574 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009474 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006701 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007246 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009101 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010304 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006371 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007223 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.011343 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011633 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007895 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007324 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.010641 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.011468 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | -0.007299 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | 0.007886 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.008503 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.009390 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.006504 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008574 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009474 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006701 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007246 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009101 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010304 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006371 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007223 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009435 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.017884 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.015923 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022169 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007085 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009097 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013270 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006788 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007939 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009913 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009541 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015673 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009949 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006252 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006381 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019054 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021570 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008469 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020257 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.015832 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.017354 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.013769 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017537 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018534 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006219 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007248 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009078 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010452 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006267 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021570 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008469 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021920 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.016576 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008673 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015846 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008237 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013121 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012937 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007006 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007798 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.020257 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.015832 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.016576 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008673 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.011001 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008422 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006699 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.017354 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013769 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015846 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008237 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008422 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009798 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017537 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018534 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013121 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012937 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006699 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006219 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.007248 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009078 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010452 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007006 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007798 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006267 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009435 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.017884 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.015923 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022169 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.007085 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.009097 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013270 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006788 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007939 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009913 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009541 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015673 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009949 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006252 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.006120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4809 %
Double Excitation Contribution (+/-): 0.6102 % / 1.9088 %
||T1||/||T2|| : 6.2207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.528041 |
| 2 2 | 2 1 | 226 | | -0.383019 |
| 3 3 | 1 1 | 256 | | -0.528041 |
| 3 3 | 2 1 | 257 | | 0.383019 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006458 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006447 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011509 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.012711 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007171 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007948 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010917 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.012167 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.006919 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.008002 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008832 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.009976 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006620 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008826 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009997 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006408 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007295 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009385 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010846 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007212 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006458 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006447 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.011509 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012711 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.007171 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007948 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.010917 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.012167 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | 0.006919 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.008002 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008832 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.009976 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.006620 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008826 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009997 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006408 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007295 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009385 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010846 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007212 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010346 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.019257 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017038 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023471 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007487 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009569 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013961 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007128 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008325 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.010308 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009787 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015841 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009948 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.021247 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008660 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023891 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.015760 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.022755 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.013430 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.019746 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017497 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020695 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.006832 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006496 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007620 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009351 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011226 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006553 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008660 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023891 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023507 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.008279 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.017751 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007786 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.017031 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011665 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014653 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006709 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008151 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.015760 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022755 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.008279 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.017751 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.011185 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008753 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006874 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013430 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.019746 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007786 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.017031 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008753 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.010132 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017497 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020695 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011665 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014653 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006874 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.006832 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.006496 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007620 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009351 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011226 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006709 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008151 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006553 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.010346 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.019257 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017038 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023471 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007487 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.009569 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013961 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007128 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008325 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.010308 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009787 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015841 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.006349
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275376 7.493369
2 0.333331 9.070397
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.014095139674126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5449 %
Double Excitation Contribution (+/-): 1.2121 % / 2.2430 %
||T1||/||T2|| : 5.2861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.780438 |
| 1 1 | 2 4 | 170 | | -0.207802 |
| 1 1 | 3 4 | 171 | | -0.466598 |
| 1 1 | 6 4 | 174 | | 0.208395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007825 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008388 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008931 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009638 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009944 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.011116 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011482 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022264 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.011054 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.021676 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019506 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.009046 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019941 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.020916 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013007 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011118 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.012796 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.012276 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.011336 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012046 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012043 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.008519 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.015793 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017422 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.024807 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027564 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.028399 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.031498 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025910 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.028981 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.027645 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.032208 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010253 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.011266 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.008349 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.009489 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014970 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017498 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008597 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009163 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012083 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.008151 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.008480 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008925 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010174 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014337 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016421 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.015998 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.018094 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015613 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.017764 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015884 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018770 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.007548 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008985 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010537 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.008352 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007917 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.015793 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017422 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.024807 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027564 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.028399 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.031498 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025910 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.028981 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.027645 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.032208 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010253 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.011266 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.008349 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.009489 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014970 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017498 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008597 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009163 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012083 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.008151 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.008480 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008925 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010174 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014337 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016421 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.015998 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.018094 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015613 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.017764 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015884 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018770 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.007548 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008985 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010537 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.008352 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.007435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6629 %
Double Excitation Contribution (+/-): 0.9917 % / 1.3455 %
||T1||/||T2|| : 6.4643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.506235 |
| 2 2 | 2 1 | 226 | | -0.389675 |
| 3 3 | 1 1 | 256 | | 0.506235 |
| 3 3 | 2 1 | 257 | | -0.389675 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011322 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011614 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007885 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007315 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010628 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.011455 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.007292 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.007880 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008494 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.009382 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006500 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008567 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009468 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006698 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007243 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009096 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010299 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006368 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007221 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.011322 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011614 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007885 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007315 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.010628 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.011455 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | -0.007292 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | 0.007880 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.008494 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.009382 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.006500 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008567 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009468 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006698 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007243 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009096 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010299 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006368 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007221 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009420 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.017858 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.015905 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022155 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007080 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009094 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013266 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006787 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007938 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009902 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009533 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015664 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009947 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006252 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006378 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019015 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021533 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008453 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020225 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.015807 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.017332 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.013752 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017522 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018519 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006215 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007245 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009075 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010449 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006267 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021533 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008453 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021889 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.016557 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008661 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015830 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008228 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013112 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012928 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007005 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007797 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.020225 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.015807 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.016557 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008661 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010992 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008416 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006697 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.017332 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013752 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015830 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008228 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008416 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009790 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017522 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018519 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013112 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012928 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006697 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006215 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.007245 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009075 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010449 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007005 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007797 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006267 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009420 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.017858 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.015905 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022155 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.007080 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.009094 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013266 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006787 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007938 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009902 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009533 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015664 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009947 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006252 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.197649
Printed all double excitations greater than 0.006115
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275479 7.496169
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275480 7.496202
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.071945726326902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6348 %
Double Excitation Contribution (+/-): 1.1727 % / 2.1925 %
||T1||/||T2|| : 5.3587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.780711 |
| 1 1 | 2 4 | 170 | | -0.208022 |
| 1 1 | 3 4 | 171 | | -0.466754 |
| 1 1 | 6 4 | 174 | | 0.208466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007803 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008337 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008889 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009613 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009925 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.011130 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011273 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.021892 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.010908 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.021433 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019336 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.008979 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019838 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.020852 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012984 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011150 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.012583 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.012144 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.011240 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011986 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012006 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.008500 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.015307 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016971 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.024142 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026947 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.027769 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.030896 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025394 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.028499 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.027315 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031884 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010120 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.011143 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.008320 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.009463 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014894 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017427 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007346 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008585 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009161 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012079 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.008017 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.008410 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008652 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009921 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013964 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016077 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.015647 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.017758 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015322 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.017495 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015699 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018588 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.007476 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008939 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010494 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007350 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.008249 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007847 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.015307 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016971 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.024142 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026947 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.027769 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.030896 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025394 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.028499 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.027315 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031884 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010120 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.011143 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.008320 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.009463 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014894 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017427 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007346 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008585 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009161 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012079 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.008017 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.008410 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008652 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009921 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013964 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016077 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.015647 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.017758 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015322 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.017495 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015699 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018588 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.007476 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008939 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010494 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007350 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.008249 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.007338
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.358956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2759517326 7.5090286198
2 0.3446471652 9.3783264285
3 0.3578784022 9.7383667014
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.071474356505448
@@ 2 2 -107.002778923953187
@@ 2 3 -106.989547686977573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6446 %
Double Excitation Contribution : 8.3554 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.770567 |
| 1 2 | 2 1 | 126 | | -0.202975 |
| 1 2 | 3 1 | 127 | | -0.448208 |
| 1 2 | 6 1 | 130 | | 0.194668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.057871 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.067464 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062777 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.071395 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.059359 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.059764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8352 %
Double Excitation Contribution : 8.1648 %
||T1||/||T2|| : 3.3537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.741008 |
| 2 1 | 2 4 | 95 | | -0.520722 |
| 2 1 | 3 4 | 96 | | -0.218379 |
| 2 1 | 4 4 | 97 | | 0.203019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.059298 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060653 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.060290 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191661
Printed all double excitations greater than 0.057148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1488 %
Double Excitation Contribution : 7.8512 %
||T1||/||T2|| : 3.4259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.794678 |
| 1 2 | 4 1 | 128 | | 0.352103 |
| 1 2 | 7 1 | 131 | | 0.264106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.070204 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.057187 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.073604 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.060995 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.061399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.191988
Printed all double excitations greater than 0.056040
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275950 7.508987
2 0.344650 9.378414
3 0.357876 9.738308
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.989549831688791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6446 %
Double Excitation Contribution : 8.3554 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.770567 |
| 1 2 | 2 1 | 126 | | -0.202976 |
| 1 2 | 3 1 | 127 | | -0.448208 |
| 1 2 | 6 1 | 130 | | 0.194668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.057871 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.067464 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062777 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.071395 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.059359 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.059764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8383 %
Double Excitation Contribution : 8.1617 %
||T1||/||T2|| : 3.3544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.741032 |
| 2 1 | 2 4 | 95 | | -0.520721 |
| 2 1 | 3 4 | 96 | | -0.218392 |
| 2 1 | 4 4 | 97 | | 0.203005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.059278 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060642 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.060271 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1487 %
Double Excitation Contribution : 7.8513 %
||T1||/||T2|| : 3.4259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.794680 |
| 1 2 | 4 1 | 128 | | 0.352103 |
| 1 2 | 7 1 | 131 | | 0.264107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.070204 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.057187 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.073604 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.060995 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.061399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.191988
Printed all double excitations greater than 0.056040
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275962 7.509295
2 0.344664 9.378783
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.002762143262444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6842 %
Double Excitation Contribution : 8.3158 %
||T1||/||T2|| : 3.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.770743 |
| 1 2 | 2 1 | 126 | | -0.203015 |
| 1 2 | 3 1 | 127 | | -0.448307 |
| 1 2 | 6 1 | 130 | | 0.194695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.067232 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062597 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.071273 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.059101 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.059633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8751 %
Double Excitation Contribution : 8.1249 %
||T1||/||T2|| : 3.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.741228 |
| 2 1 | 2 4 | 95 | | -0.520792 |
| 2 1 | 3 4 | 96 | | -0.218424 |
| 2 1 | 4 4 | 97 | | 0.202986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.059036 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060517 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.060033 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191703
Printed all double excitations greater than 0.057009
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276014 7.510715
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.071412375557330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8618 %
Double Excitation Contribution : 8.1382 %
||T1||/||T2|| : 3.3597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.771529 |
| 1 2 | 2 1 | 126 | | -0.203236 |
| 1 2 | 3 1 | 127 | | -0.448687 |
| 1 2 | 6 1 | 130 | | 0.194807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.066203 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.061791 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.070726 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.057925 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.059016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.191689
Printed all double excitations greater than 0.057055
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.355785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2740474398 7.4572101761
2 0.3428777354 9.3301777958
3 0.3551862876 9.6651105390
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.073378649329882
@@ 2 2 -107.004548353700741
@@ 2 3 -106.992239801491294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0714 %
Double Excitation Contribution (+/-): 0.8320 % / 2.0966 %
||T1||/||T2|| : 5.7573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.781691 |
| 1 2 | 2 1 | 126 | | -0.221783 |
| 1 2 | 3 1 | 127 | | -0.458951 |
| 1 2 | 6 1 | 130 | | 0.200986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.035646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9645 %
Double Excitation Contribution (+/-): 0.9761 % / 2.0594 %
||T1||/||T2|| : 5.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.748122 |
| 2 1 | 2 4 | 95 | | -0.541198 |
| 2 1 | 3 4 | 96 | | -0.233724 |
| 2 1 | 4 4 | 97 | | 0.220696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008176 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008377 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009440 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007344 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009205 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010639 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011352 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021601 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009828 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021139 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018770 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007496 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015141 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016063 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023340 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025009 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.027423 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029864 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023518 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025783 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026575 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030579 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.008293 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009209 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009129 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010081 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013976 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016277 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007950 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008490 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011218 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007467 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014157 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007258 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014110 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012745 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013365 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013906 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008897 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007645 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009439 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016622 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.012852 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019529 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011676 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018720 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.017775 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021040 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007724 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010144 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011724 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008305 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.010186 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010957 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016247 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017552 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.018091 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019998 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017214 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018850 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018034 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.020964 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007057 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007634 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009982 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011616 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008178 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007241 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.006972 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007460 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007102 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007517 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018549 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020433 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011243 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010103 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015254 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013204 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024475 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.024028 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.029685 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.020324 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.025662 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026452 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030722 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007817 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009192 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.009118 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.010048 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014085 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016349 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007989 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007508 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.007014 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008279 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008731 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011317 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007690 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.006969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2249 %
Double Excitation Contribution (+/-): 0.7845 % / 1.9906 %
||T1||/||T2|| : 5.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.224937 |
| 1 2 | 2 1 | 126 | | 0.789211 |
| 1 2 | 4 1 | 128 | | 0.375579 |
| 1 2 | 7 1 | 131 | | 0.291744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033317
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274041 7.457043
2 0.342871 9.330003
3 0.355181 9.664953
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.992245573261982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0714 %
Double Excitation Contribution (+/-): 0.8320 % / 2.0966 %
||T1||/||T2|| : 5.7573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.781692 |
| 1 2 | 2 1 | 126 | | -0.221781 |
| 1 2 | 3 1 | 127 | | -0.458951 |
| 1 2 | 6 1 | 130 | | 0.200986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.035646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9645 %
Double Excitation Contribution (+/-): 0.9761 % / 2.0594 %
||T1||/||T2|| : 5.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.748122 |
| 2 1 | 2 4 | 95 | | -0.541198 |
| 2 1 | 3 4 | 96 | | -0.233724 |
| 2 1 | 4 4 | 97 | | 0.220696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008176 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008377 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009440 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007344 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009205 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010639 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011352 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021601 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009828 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021139 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018770 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007496 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015141 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016063 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023340 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025009 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.027423 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029864 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023518 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025783 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026575 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030579 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.008293 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009209 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009129 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010081 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013976 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016277 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007950 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008490 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011218 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007467 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014157 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007258 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014110 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012745 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013365 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013906 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008897 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007645 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009439 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016622 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.012852 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019529 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011676 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018720 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.017775 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021040 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007724 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010144 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011724 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008305 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.010186 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010957 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016247 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017552 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.018091 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019998 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017214 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018850 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018034 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.020964 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007057 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007634 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009982 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011616 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008178 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007241 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.006972 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007460 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007102 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007517 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018549 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020433 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011243 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010103 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015254 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013204 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024475 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.024028 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.029685 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.020324 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.025662 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026452 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030722 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007817 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009192 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.009118 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.010048 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014085 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016349 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007989 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007508 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.007014 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008279 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008731 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011317 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007690 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.006969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2249 %
Double Excitation Contribution (+/-): 0.7845 % / 1.9906 %
||T1||/||T2|| : 5.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.224933 |
| 1 2 | 2 1 | 126 | | 0.789212 |
| 1 2 | 4 1 | 128 | | 0.375580 |
| 1 2 | 7 1 | 131 | | 0.291745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033317
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274050 7.457270
2 0.342888 9.330466
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.004537756325192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0858 %
Double Excitation Contribution (+/-): 0.8271 % / 2.0871 %
||T1||/||T2|| : 5.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.781756 |
| 1 2 | 2 1 | 126 | | -0.221807 |
| 1 2 | 3 1 | 127 | | -0.458986 |
| 1 2 | 6 1 | 130 | | 0.200985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.035587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9800 %
Double Excitation Contribution (+/-): 0.9702 % / 2.0497 %
||T1||/||T2|| : 5.6668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.748212 |
| 2 1 | 2 4 | 95 | | -0.541232 |
| 2 1 | 3 4 | 96 | | -0.233746 |
| 2 1 | 4 4 | 97 | | 0.220646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008165 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008368 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009434 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007340 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009201 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011306 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021522 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009798 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021087 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018735 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007483 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015044 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015972 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023210 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024885 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.027294 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029739 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023420 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025688 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026509 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030514 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.008272 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009189 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009120 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010072 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013964 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016265 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007949 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008493 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011219 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007440 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014111 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007239 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014079 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012723 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013351 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013897 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008893 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007647 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009383 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016549 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.012797 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019458 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011636 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018663 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.017735 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021000 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007708 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010135 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011714 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008303 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.010130 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010904 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016169 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017479 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.018016 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019926 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017153 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018792 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.017993 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.020924 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007041 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007619 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009973 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011608 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008178 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007227 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.006961 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007444 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007090 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007509 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018526 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020419 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011238 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010108 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015161 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013130 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024351 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.023913 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.029562 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.020241 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.025567 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026387 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030655 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007798 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009170 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.009108 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.010039 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014073 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016336 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007987 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007509 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006999 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008270 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008733 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011317 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007673 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.006956 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.006951
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274052 7.457332
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.073374187310506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1579 %
Double Excitation Contribution (+/-): 0.8020 % / 2.0401 %
||T1||/||T2|| : 5.8468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.782054 |
| 1 2 | 2 1 | 126 | | -0.221938 |
| 1 2 | 3 1 | 127 | | -0.459106 |
| 1 2 | 6 1 | 130 | | 0.201007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.035289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033717
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.358956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2759517326 7.5090286198
2 0.3446471652 9.3783264285
3 0.3578784022 9.7383667014
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.071474356505448
@@ 3 2 -107.002778923953187
@@ 3 3 -106.989547686977573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6446 %
Double Excitation Contribution : 8.3554 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.770567 |
| 1 3 | 2 1 | 142 | | -0.202975 |
| 1 3 | 3 1 | 143 | | -0.448208 |
| 1 3 | 6 1 | 146 | | 0.194668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.059359 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.059764 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.057871 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.067464 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062777 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.071395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8352 %
Double Excitation Contribution : 8.1648 %
||T1||/||T2|| : 3.3537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.741008 |
| 3 1 | 2 4 | 95 | | -0.520722 |
| 3 1 | 3 4 | 96 | | -0.218379 |
| 3 1 | 4 4 | 97 | | 0.203019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.060290 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061512 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.059298 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191661
Printed all double excitations greater than 0.057148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1488 %
Double Excitation Contribution : 7.8512 %
||T1||/||T2|| : 3.4259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.794678 |
| 1 3 | 4 1 | 144 | | 0.352103 |
| 1 3 | 7 1 | 147 | | 0.264106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.070204 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.057187 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.073604 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.060995 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.061399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.191988
Printed all double excitations greater than 0.056040
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275950 7.508987
2 0.344650 9.378414
3 0.357876 9.738308
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.989549831688791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6446 %
Double Excitation Contribution : 8.3554 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.770567 |
| 1 3 | 2 1 | 142 | | -0.202976 |
| 1 3 | 3 1 | 143 | | -0.448208 |
| 1 3 | 6 1 | 146 | | 0.194668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.059359 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.059764 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.057871 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.067464 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062777 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.071395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8383 %
Double Excitation Contribution : 8.1617 %
||T1||/||T2|| : 3.3544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.741032 |
| 3 1 | 2 4 | 95 | | -0.520721 |
| 3 1 | 3 4 | 96 | | -0.218392 |
| 3 1 | 4 4 | 97 | | 0.203005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.060271 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061503 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.059278 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1487 %
Double Excitation Contribution : 7.8513 %
||T1||/||T2|| : 3.4259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.794680 |
| 1 3 | 4 1 | 144 | | 0.352103 |
| 1 3 | 7 1 | 147 | | 0.264107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.070204 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.057187 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.073604 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.060995 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.061399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.191988
Printed all double excitations greater than 0.056040
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275962 7.509295
2 0.344664 9.378783
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.002762143262444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6842 %
Double Excitation Contribution : 8.3158 %
||T1||/||T2|| : 3.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.770743 |
| 1 3 | 2 1 | 142 | | -0.203015 |
| 1 3 | 3 1 | 143 | | -0.448307 |
| 1 3 | 6 1 | 146 | | 0.194695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.059101 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.059633 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.067232 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062597 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.071273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8751 %
Double Excitation Contribution : 8.1249 %
||T1||/||T2|| : 3.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.741228 |
| 3 1 | 2 4 | 95 | | -0.520792 |
| 3 1 | 3 4 | 96 | | -0.218424 |
| 3 1 | 4 4 | 97 | | 0.202986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.060033 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061379 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.059036 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191703
Printed all double excitations greater than 0.057009
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276014 7.510715
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.071412375557344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8618 %
Double Excitation Contribution : 8.1382 %
||T1||/||T2|| : 3.3597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.771529 |
| 1 3 | 2 1 | 142 | | -0.203236 |
| 1 3 | 3 1 | 143 | | -0.448687 |
| 1 3 | 6 1 | 146 | | 0.194807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.057925 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.059016 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.066203 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.061791 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.070726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.191689
Printed all double excitations greater than 0.057055
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.355785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2740474398 7.4572101761
2 0.3428777354 9.3301777958
3 0.3551862876 9.6651105390
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.073378649329896
@@ 3 2 -107.004548353700741
@@ 3 3 -106.992239801491323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0714 %
Double Excitation Contribution (+/-): 0.8320 % / 2.0966 %
||T1||/||T2|| : 5.7573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.781691 |
| 1 3 | 2 1 | 142 | | -0.221783 |
| 1 3 | 3 1 | 143 | | -0.458951 |
| 1 3 | 6 1 | 146 | | 0.200986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.035646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9645 %
Double Excitation Contribution (+/-): 0.9761 % / 2.0594 %
||T1||/||T2|| : 5.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.748122 |
| 3 1 | 2 4 | 95 | | -0.541198 |
| 3 1 | 3 4 | 96 | | -0.233724 |
| 3 1 | 4 4 | 97 | | 0.220696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008176 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008377 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009440 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007344 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009205 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010639 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011352 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021601 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009828 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021139 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018770 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007496 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015254 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013204 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024475 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.024028 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029685 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.020324 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025662 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026452 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030722 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007817 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009192 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009118 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010048 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014085 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016349 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007989 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008731 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011317 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007467 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014157 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007258 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014110 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012745 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013365 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013906 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008897 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007645 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010957 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017552 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019998 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018850 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.020964 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007634 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011616 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008178 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009439 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016622 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012852 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019529 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011676 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018720 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.017775 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021040 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007724 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010144 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011724 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008305 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007460 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007102 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007241 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.006972 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007517 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018549 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020433 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011243 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010103 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016063 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025009 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.029864 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.025783 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030579 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009209 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.010081 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016277 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007950 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011218 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007508 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007690 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008259 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.007014 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008279 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015141 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023340 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.027423 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.023518 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026575 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.008293 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.009129 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013976 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008490 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.010186 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016247 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.018091 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017214 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018034 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007057 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.006969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2249 %
Double Excitation Contribution (+/-): 0.7845 % / 1.9906 %
||T1||/||T2|| : 5.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.224937 |
| 1 3 | 2 1 | 142 | | 0.789211 |
| 1 3 | 4 1 | 144 | | 0.375579 |
| 1 3 | 7 1 | 147 | | 0.291744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033317
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274041 7.457043
2 0.342871 9.330003
3 0.355181 9.664953
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.992245573261997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0714 %
Double Excitation Contribution (+/-): 0.8320 % / 2.0966 %
||T1||/||T2|| : 5.7573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.781692 |
| 1 3 | 2 1 | 142 | | -0.221781 |
| 1 3 | 3 1 | 143 | | -0.458951 |
| 1 3 | 6 1 | 146 | | 0.200986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.035646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9645 %
Double Excitation Contribution (+/-): 0.9761 % / 2.0594 %
||T1||/||T2|| : 5.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.748122 |
| 3 1 | 2 4 | 95 | | -0.541198 |
| 3 1 | 3 4 | 96 | | -0.233724 |
| 3 1 | 4 4 | 97 | | 0.220696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008176 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008377 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009440 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007344 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009205 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010639 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011352 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021601 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009828 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021139 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018770 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007496 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015254 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013204 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024475 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.024028 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029685 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.020324 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025662 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026452 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030722 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007817 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009192 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009118 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010048 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014085 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016349 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007989 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008731 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011317 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007467 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014157 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007258 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014110 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012745 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013365 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013906 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008897 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007645 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010957 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017552 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019998 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018850 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.020964 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007634 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011616 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008178 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009439 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016622 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012852 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019529 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011676 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018720 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.017775 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021040 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007724 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010144 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011724 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008305 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007460 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007102 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007241 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.006972 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007517 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018549 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020433 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011243 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010103 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016063 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025009 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.029864 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.025783 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030579 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009209 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.010081 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016277 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007950 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011218 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007508 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007690 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008259 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.007014 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008279 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015141 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023340 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.027423 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.023518 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026575 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.008293 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.009129 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013976 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008490 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.010186 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016247 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.018091 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017214 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018034 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007057 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.006969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2249 %
Double Excitation Contribution (+/-): 0.7845 % / 1.9906 %
||T1||/||T2|| : 5.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.224933 |
| 1 3 | 2 1 | 142 | | 0.789212 |
| 1 3 | 4 1 | 144 | | 0.375580 |
| 1 3 | 7 1 | 147 | | 0.291745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033317
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274050 7.457270
2 0.342888 9.330466
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.004537756325192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0858 %
Double Excitation Contribution (+/-): 0.8271 % / 2.0871 %
||T1||/||T2|| : 5.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.781756 |
| 1 3 | 2 1 | 142 | | -0.221807 |
| 1 3 | 3 1 | 143 | | -0.458986 |
| 1 3 | 6 1 | 146 | | 0.200985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.035587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9800 %
Double Excitation Contribution (+/-): 0.9702 % / 2.0497 %
||T1||/||T2|| : 5.6668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.748212 |
| 3 1 | 2 4 | 95 | | -0.541232 |
| 3 1 | 3 4 | 96 | | -0.233746 |
| 3 1 | 4 4 | 97 | | 0.220646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008165 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008368 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009434 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007340 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009201 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011306 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021522 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009798 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021087 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018735 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007483 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015161 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013130 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024351 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.023913 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029562 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.020241 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025567 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026387 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030655 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007798 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009170 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009108 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010039 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014073 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016336 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007987 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008733 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011317 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007440 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014111 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007239 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014079 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012723 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013351 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013897 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008893 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007647 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010904 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017479 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019926 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018792 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.020924 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007619 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011608 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008178 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009383 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016549 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012797 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019458 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011636 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018663 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.017735 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021000 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007708 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010135 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011714 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008303 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007444 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007090 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007227 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.006961 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007509 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018526 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020419 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011238 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010108 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015972 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024885 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.029739 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.025688 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030514 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009189 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.010072 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016265 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007949 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011219 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007509 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007673 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008249 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006999 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008270 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015044 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023210 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.027294 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.023420 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026509 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.008272 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.009120 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013964 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008493 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.006956 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.010130 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016169 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.018016 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017153 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.017993 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007041 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.006951
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274052 7.457332
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.073374187310520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1579 %
Double Excitation Contribution (+/-): 0.8020 % / 2.0401 %
||T1||/||T2|| : 5.8468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.782054 |
| 1 3 | 2 1 | 142 | | -0.221938 |
| 1 3 | 3 1 | 143 | | -0.459106 |
| 1 3 | 6 1 | 146 | | 0.201007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.035289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033717
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.415405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3417164783 9.2985783829
2 0.3430907416 9.3359739890
3 0.4141859339 11.2705725818
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.005709610793360
@@ 4 2 -107.004335347511969
@@ 4 3 -106.933240155224439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9994 %
Double Excitation Contribution : 8.0006 %
||T1||/||T2|| : 3.3910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.526684 |
| 2 3 | 2 1 | 97 | | -0.366378 |
| 3 2 | 1 1 | 65 | | 0.526684 |
| 3 2 | 2 1 | 66 | | -0.366378 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011478 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012950 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012226 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024163 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037834 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045876 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040349 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048423 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.016037 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019193 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028138 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014234 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016425 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012495 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023181 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035168 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.041458 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035842 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041388 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013172 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015331 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022567 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013312 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013848 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016866 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026311 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.030418 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028579 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032421 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012402 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011406 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019404 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011549 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013239 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.026094 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012353 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.024734 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020208 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020115 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.021782 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011386 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023181 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035168 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.041458 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.035842 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041388 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013172 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015331 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022567 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015683 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.015537 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012852 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014052 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013848 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019404 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011549 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011512 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012557 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013180 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013239 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.026094 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012353 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024734 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020208 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020115 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021782 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016758 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024991 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.027325 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026040 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027639 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015747 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012557 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013180 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011478 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012950 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012226 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013312 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024163 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037834 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.045876 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.040349 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048423 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.016037 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019193 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028138 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016758 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024991 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.027325 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026040 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027639 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011386 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015683 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015537 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012852 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014052 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011573 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011512 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014234 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016425 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012495 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015747 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.016866 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026311 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030418 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028579 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032421 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012402 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011406 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.191833
Printed all double excitations greater than 0.011314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1992 %
Double Excitation Contribution : 7.8008 %
||T1||/||T2|| : 3.4379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.529448 |
| 2 3 | 2 1 | 97 | | 0.364700 |
| 3 2 | 1 1 | 65 | | 0.529448 |
| 3 2 | 2 1 | 66 | | -0.364700 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011250 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011529 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013001 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012275 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023223 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037196 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045634 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040141 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048439 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015995 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019267 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028165 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014247 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016435 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012522 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023223 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035257 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.041623 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035986 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041621 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013243 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015461 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022703 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011187 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013406 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013758 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014560 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024595 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.029305 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027760 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031826 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012181 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011284 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019121 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011376 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013292 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.026231 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.012409 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.024857 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.020313 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020206 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.021882 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011439 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.023223 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035257 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041623 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.035986 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041621 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.013243 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015461 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022703 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015587 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.015436 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012779 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013969 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013758 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019121 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011376 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011286 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012419 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013292 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.026231 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012409 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024857 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020313 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020206 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021882 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016498 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024595 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.027064 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025726 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027517 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015692 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012419 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011250 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011529 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013001 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012275 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011187 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013406 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.023223 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037196 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.045634 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040141 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048439 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.015995 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.019267 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.028165 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016498 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024595 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.027064 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025726 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027517 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011439 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015587 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015436 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012779 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013969 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011286 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014247 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016435 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012522 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015692 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014560 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024595 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.029305 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027761 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031826 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.012181 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.011284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.192041
Printed all double excitations greater than 0.011172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9632 %
Double Excitation Contribution : 8.0368 %
||T1||/||T2|| : 3.3827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.403132 |
| 2 3 | 2 1 | 97 | | 0.502226 |
| 2 3 | 4 1 | 99 | | -0.201883 |
| 3 2 | 1 1 | 65 | | 0.403160 |
| 3 2 | 2 1 | 66 | | 0.502261 |
| 3 2 | 4 1 | 68 | | -0.201897 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019039 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028429 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.036530 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030067 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038171 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016503 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021724 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012489 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018338 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025334 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033203 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025776 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032575 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013850 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017226 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.020241 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.011563 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.021066 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036240 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.042275 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.038781 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.045351 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.015994 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.017410 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026815 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013634 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015719 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011702 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.015497 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.012932 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.015564 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014132 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.022383 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.020469 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.016636 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015400 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017890 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018337 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025332 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033201 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025774 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.032573 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.013849 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017225 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011978 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.023434 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.011995 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.022697 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.018634 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019301 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.020240 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.011563 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026813 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013633 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015718 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011701 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.022384 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.020471 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.016637 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015401 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017892 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.012388 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.011591 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.018603 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034288 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.037574 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.034903 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.038494 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013597 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.013494 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021583 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012776 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019038 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028427 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036527 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.030064 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038168 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.016501 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021722 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018602 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034286 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.037572 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.034901 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.038492 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013596 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013494 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.011979 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.023436 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.011996 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.022699 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018635 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019303 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.015317 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.015098 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.016373 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.016761 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012488 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.012387 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.011590 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021582 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012776 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.021065 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036238 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.042272 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.038778 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.045348 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015993 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017408 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.015496 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.012931 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.015563 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014131 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.015316 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.015097 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.016372 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.016760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191795
Printed all double excitations greater than 0.011340
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341715 9.298538
2 0.343091 9.335990
3 0.414184 11.270512
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.933242399711148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9994 %
Double Excitation Contribution : 8.0006 %
||T1||/||T2|| : 3.3910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.526686 |
| 2 3 | 2 1 | 97 | | -0.366376 |
| 3 2 | 1 1 | 65 | | 0.526686 |
| 3 2 | 2 1 | 66 | | -0.366375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011478 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012950 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012226 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024164 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037835 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045876 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040349 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048423 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.016037 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019193 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028138 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014234 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016425 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012495 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023181 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035169 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.041458 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035842 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041388 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013172 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015331 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022567 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013312 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013848 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016866 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026311 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.030418 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028579 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032421 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012402 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011406 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019404 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011549 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013239 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.026094 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012353 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.024735 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020208 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020115 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.021782 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011386 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023181 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035169 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.041458 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.035842 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041388 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013172 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015331 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022567 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015683 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.015536 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012852 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014052 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013848 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019404 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011549 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011512 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012557 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013180 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013239 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.026094 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012353 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024735 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020208 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020115 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021782 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016758 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024991 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.027325 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026040 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027639 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015747 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012557 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013180 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011478 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012950 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012226 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013312 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024164 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037835 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.045876 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.040349 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048423 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.016037 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019193 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028138 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016758 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024991 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.027325 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026040 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027639 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011386 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015683 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015536 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012852 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014052 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011573 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011512 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014234 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016425 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012495 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015747 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.016866 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026311 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030418 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028579 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032421 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012402 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011406 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.191833
Printed all double excitations greater than 0.011314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2024 %
Double Excitation Contribution : 7.7976 %
||T1||/||T2|| : 3.4387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.529465 |
| 2 3 | 2 1 | 97 | | 0.364695 |
| 3 2 | 1 1 | 65 | | 0.529465 |
| 3 2 | 2 1 | 66 | | -0.364695 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011248 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011527 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013000 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012275 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023213 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037182 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045620 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040134 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048431 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015993 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019265 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028164 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014248 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016436 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012524 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023213 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035245 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.041610 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035977 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041613 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013241 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015459 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022702 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011187 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013407 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013756 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014555 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024587 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.029296 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027752 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031819 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012178 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011283 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019119 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011375 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013289 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.026222 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.012405 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.024852 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.020308 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020204 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.021881 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011438 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.023213 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035245 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041610 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.035977 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041613 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.013241 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015459 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022702 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015581 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.015433 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012776 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013966 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013756 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019119 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011375 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011286 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012418 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013289 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.026222 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012405 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024852 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020308 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020204 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021881 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016492 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024587 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.027056 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025719 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027511 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015690 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012418 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011248 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011527 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013000 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012275 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011187 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013407 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.023213 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037182 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.045620 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040134 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048431 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.015993 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.019265 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.028164 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016493 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024587 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.027056 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025719 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027511 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011438 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015581 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015433 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012776 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013966 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011286 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014248 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016436 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012524 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015690 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014555 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024587 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.029296 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027752 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031819 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.012178 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.011283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.192044
Printed all double excitations greater than 0.011170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9632 %
Double Excitation Contribution : 8.0368 %
||T1||/||T2|| : 3.3827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.403128 |
| 2 3 | 2 1 | 97 | | 0.502229 |
| 2 3 | 4 1 | 99 | | -0.201884 |
| 3 2 | 1 1 | 65 | | 0.403155 |
| 3 2 | 2 1 | 66 | | 0.502264 |
| 3 2 | 4 1 | 68 | | -0.201898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019039 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028429 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.036529 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030066 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038170 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016502 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021723 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012489 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018338 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025334 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033203 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025775 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032575 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013850 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017226 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.020241 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.011564 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.021066 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036241 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.042275 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.038781 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.045351 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.015994 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.017410 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026815 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013634 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015719 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011702 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.015497 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.012932 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.015564 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014132 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.022382 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.020469 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.016636 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015400 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017890 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018337 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025332 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033200 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025774 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.032572 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.013849 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017225 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011978 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.023434 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.011995 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.022697 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.018634 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019302 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.020240 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.011563 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026813 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013633 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015718 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011702 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.022384 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.020471 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.016637 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015401 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017891 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.012388 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.011591 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.018603 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034288 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.037574 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.034903 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.038495 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013597 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.013495 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021583 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012777 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019038 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028427 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036527 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.030064 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038168 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.016501 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021722 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018602 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034286 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.037572 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.034901 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.038492 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013596 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013494 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.011979 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.023436 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.011996 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.022699 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018636 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019303 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.015317 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.015098 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.016373 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.016761 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012488 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.012387 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.011590 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021582 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012776 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.021065 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036238 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.042272 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.038779 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.045348 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015993 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017408 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.015496 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.012931 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.015563 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014131 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.015316 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.015097 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.016372 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.016760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191795
Printed all double excitations greater than 0.011340
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341727 9.298854
2 0.343095 9.336093
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.004330987211304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1631 %
Double Excitation Contribution : 7.8369 %
||T1||/||T2|| : 3.4293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.527298 |
| 2 3 | 2 1 | 97 | | -0.366599 |
| 3 2 | 1 1 | 65 | | 0.527298 |
| 3 2 | 2 1 | 66 | | -0.366599 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011449 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012927 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012250 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023687 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037143 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045162 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.039793 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048041 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015900 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019129 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028056 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014221 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016434 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012535 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022635 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034383 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.040656 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035221 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040963 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013022 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015268 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022479 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013318 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013791 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016624 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025931 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.030006 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028254 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032187 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012311 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011371 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019346 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011546 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012925 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.025527 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012146 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.024372 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.019983 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.019982 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.021693 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011369 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022635 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034383 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.040656 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.035221 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040963 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013022 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015268 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022479 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015360 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.015325 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012720 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013964 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013791 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019346 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011546 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011447 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012455 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013115 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012925 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.025527 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012146 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024372 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.019983 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019982 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021693 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016482 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024570 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.026873 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025686 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027385 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015686 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012455 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013115 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011449 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012927 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012250 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013318 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023687 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037143 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.045162 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.039793 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048041 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.015900 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019129 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028056 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016482 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024570 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.026873 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025686 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027385 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011369 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015360 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015325 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012720 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013964 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011470 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011447 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014221 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016434 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012535 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015686 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.016624 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025931 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030006 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028254 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032187 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012311 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011371 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.192003
Printed all double excitations greater than 0.011198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3678 %
Double Excitation Contribution : 7.6322 %
||T1||/||T2|| : 3.4788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.530029 |
| 2 3 | 2 1 | 97 | | 0.364921 |
| 3 2 | 1 1 | 65 | | 0.530029 |
| 3 2 | 2 1 | 66 | | -0.364921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011196 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011497 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012975 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012296 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022662 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036456 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.044903 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.039571 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048049 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015854 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019201 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028080 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014233 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016443 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012561 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022662 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034453 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.040808 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035352 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041187 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013090 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015395 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022611 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011171 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013410 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013700 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014208 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024154 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028874 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027417 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031584 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012083 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011248 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019057 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011369 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.012981 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.025664 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.012203 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.024497 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.020087 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020073 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.021794 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011421 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.022662 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034453 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.040808 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.035352 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041187 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.013090 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015395 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022611 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015266 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.015227 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012646 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013880 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013700 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019057 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011369 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011229 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012365 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012981 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.025664 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012203 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024497 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020087 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020073 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021794 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016211 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024154 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.026600 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025359 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027255 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015626 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012365 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011196 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011497 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012975 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012296 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011171 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013410 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.022662 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036456 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.044903 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.039571 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048049 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.015854 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.019201 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.028080 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016211 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024154 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.026600 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025359 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027255 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011421 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015266 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015227 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012646 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013880 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011229 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014233 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016443 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012561 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015626 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014208 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024154 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.028874 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027417 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031584 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.012083 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.011248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.192216
Printed all double excitations greater than 0.011051
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341731 9.298969
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.005695239356356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1667 %
Double Excitation Contribution : 7.8333 %
||T1||/||T2|| : 3.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.527293 |
| 2 3 | 2 1 | 97 | | -0.366611 |
| 3 2 | 1 1 | 65 | | 0.527293 |
| 3 2 | 2 1 | 66 | | -0.366611 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011446 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012923 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012247 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023681 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037131 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045147 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.039782 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048031 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015897 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019125 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028052 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014219 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016432 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012533 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022623 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034368 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.040641 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035210 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040953 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013020 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015264 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022475 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013315 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013788 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016621 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025926 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.029997 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028247 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032180 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012308 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011369 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019343 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011544 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012921 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.025516 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012142 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.024366 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.019977 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.019977 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.021689 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011366 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022623 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034368 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.040641 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.035210 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040953 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013020 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015264 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022475 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015355 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.015321 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012716 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013960 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013788 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019343 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011544 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011446 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012454 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013114 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012921 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.025516 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012142 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024366 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.019977 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019977 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021689 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016476 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024562 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.026864 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025679 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027379 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015683 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012454 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013114 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011446 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012923 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012247 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013315 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023681 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037131 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.045147 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.039782 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048031 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.015897 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019125 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028052 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016476 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024562 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.026864 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025679 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027379 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011366 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015355 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015321 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012716 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013960 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011468 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011446 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014219 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016432 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012533 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015683 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.016621 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025926 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.029997 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028247 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032180 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012308 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011369 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.192007
Printed all double excitations greater than 0.011195
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.414098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3388602251 9.2208557778
2 0.3427956581 9.3279443575
3 0.4131393329 11.2420931188
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.008565864060799
@@ 4 2 -107.004630431051325
@@ 4 3 -106.934286756264044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4173 %
Double Excitation Contribution (+/-): 0.6272 % / 1.9555 %
||T1||/||T2|| : 6.1415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.528024 |
| 2 3 | 2 1 | 97 | | -0.382759 |
| 3 2 | 1 1 | 65 | | 0.528025 |
| 3 2 | 2 1 | 66 | | -0.382759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006479 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011504 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018442 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022662 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019955 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024137 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007987 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009615 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014074 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007131 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008240 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010391 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008936 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016652 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016173 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020197 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013749 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017497 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017751 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020501 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006499 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006539 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007661 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009410 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011232 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006651 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007241 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007554 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012724 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.015298 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014409 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016719 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010077 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006615 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011821 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013014 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.011125 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012366 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008960 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010103 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008908 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010077 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009445 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010906 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010391 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016652 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020197 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017497 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020501 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006499 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007661 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011232 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007343 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008113 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.007033 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008112 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006688 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006456 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007340 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007241 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010077 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007096 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006615 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011821 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.013014 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.011125 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.012366 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008960 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.010103 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008908 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010077 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009445 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010906 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011284 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008469 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.013240 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007936 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012790 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011812 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014034 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006744 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008085 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007096 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006479 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006651 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011504 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018442 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022662 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019955 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024137 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007987 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009615 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014074 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008936 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011284 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013240 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012790 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014034 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007343 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008113 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.007033 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008112 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006688 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006456 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007340 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007131 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008240 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008085 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007554 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012724 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015298 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014409 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016719 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016173 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008469 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013749 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007936 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017751 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011812 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006539 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009410 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.197400
Printed all double excitations greater than 0.006428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2930 %
Double Excitation Contribution (+/-): 0.6632 % / 2.0438 %
||T1||/||T2|| : 5.9951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.542770 |
| 2 3 | 2 1 | 97 | | -0.375060 |
| 3 2 | 1 1 | 65 | | -0.542776 |
| 3 2 | 2 1 | 66 | | 0.375065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006668 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012422 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019459 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023630 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020779 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024982 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008271 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009921 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014527 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007352 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008490 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.010774 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009588 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017250 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017107 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020892 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014531 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018065 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018692 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021117 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.006671 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006786 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007869 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009868 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011529 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006802 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007087 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008563 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013358 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015547 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014554 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016641 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009974 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006825 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012198 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013435 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.011476 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012745 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009225 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010410 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009162 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010362 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009725 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011219 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010774 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017249 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020892 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018065 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021116 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006671 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007869 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011529 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007201 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007981 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.006918 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.007966 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007200 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007087 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009974 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006788 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006825 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012198 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013435 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.011477 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.012745 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.009225 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.010410 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009162 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010362 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009725 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011220 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011273 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008698 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013102 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008190 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012725 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012101 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013782 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006891 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007911 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006788 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006668 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006802 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012422 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019459 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023630 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020779 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024981 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008271 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009921 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014526 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009588 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011273 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013102 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012725 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013782 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007201 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007981 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.006918 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007966 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007200 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007352 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008490 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007910 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008563 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013358 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015546 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014554 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016641 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017107 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008698 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014531 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008190 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018692 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012101 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006786 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009868 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.006581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1087 %
Double Excitation Contribution (+/-): 0.8166 % / 2.0747 %
||T1||/||T2|| : 5.7954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.430948 |
| 2 3 | 2 1 | 97 | | 0.499839 |
| 2 3 | 4 1 | 99 | | -0.210310 |
| 3 2 | 1 1 | 65 | | 0.431007 |
| 3 2 | 2 1 | 66 | | 0.499913 |
| 3 2 | 4 1 | 68 | | -0.210341 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009785 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015838 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019530 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016443 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020454 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008753 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011641 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008940 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022763 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014804 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016419 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.017775 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016288 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.014435 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015803 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017532 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007322 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007851 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009278 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008612 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.010073 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.011300 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016771 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020963 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.018624 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022419 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007779 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008714 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013268 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007821 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007060 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010965 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011928 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.010024 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010917 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007910 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008872 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007293 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008240 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008376 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009537 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008938 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014802 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017773 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014433 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017529 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007321 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009277 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010508 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011617 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.009965 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.011287 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008173 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009257 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008416 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009597 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008611 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.010072 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013266 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007820 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010966 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011929 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010026 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010918 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007911 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008873 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007294 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008241 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008378 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009539 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010936 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014797 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.017063 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018599 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.009379 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.016301 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.016276 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.018902 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008797 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010617 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009784 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015836 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019527 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016441 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020451 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008752 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011640 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022759 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010934 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014794 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.018597 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.016298 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.018899 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010509 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.011619 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.009967 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.011288 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.008175 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009258 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008417 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009598 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.007809 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.007542 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008543 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010615 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.011298 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016768 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.020960 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.018621 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022415 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007778 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008713 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016417 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.017061 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016285 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.009378 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007059 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.007808 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007541 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015801 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.016273 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008542 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007850 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.006801
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338851 9.220618
2 0.342787 9.327704
3 0.413130 11.241830
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.934296429392063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4173 %
Double Excitation Contribution (+/-): 0.6272 % / 1.9555 %
||T1||/||T2|| : 6.1415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.528031 |
| 2 3 | 2 1 | 97 | | -0.382751 |
| 3 2 | 1 1 | 65 | | 0.528031 |
| 3 2 | 2 1 | 66 | | -0.382751 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006479 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011505 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018442 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022662 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019955 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024137 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007987 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009615 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014074 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007131 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008240 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010391 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008936 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016652 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016173 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020198 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013749 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017497 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017751 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020501 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006499 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006540 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007661 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009410 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011232 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006651 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007241 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007554 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012724 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.015297 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014409 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016719 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010077 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006615 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011821 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013014 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.011125 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012366 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008960 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010103 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008908 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010077 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009445 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010906 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010391 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016652 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020198 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017497 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020501 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006499 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007661 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011232 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007343 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008113 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.007033 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008112 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006688 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006456 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007340 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007241 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010077 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007096 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006615 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011821 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.013014 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.011125 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.012366 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008960 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.010103 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008908 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010077 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009445 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010906 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011284 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008469 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.013240 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007936 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012789 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011811 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014034 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006744 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008084 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007096 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006479 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006651 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011504 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018442 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022662 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019955 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024137 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007987 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009615 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014074 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008936 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011284 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013240 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012789 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014034 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007343 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008113 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.007033 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008112 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006688 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006456 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007340 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007131 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008240 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008084 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007554 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012724 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015297 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014409 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016719 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016173 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008469 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013749 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007936 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017751 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011811 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006540 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009410 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.197400
Printed all double excitations greater than 0.006428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2930 %
Double Excitation Contribution (+/-): 0.6632 % / 2.0438 %
||T1||/||T2|| : 5.9951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.542770 |
| 2 3 | 2 1 | 97 | | -0.375060 |
| 3 2 | 1 1 | 65 | | -0.542776 |
| 3 2 | 2 1 | 66 | | 0.375065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006668 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012422 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019459 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023630 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020779 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024982 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008271 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009921 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014527 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007352 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008490 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.010774 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009588 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017250 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017107 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020892 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014531 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018065 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018692 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021117 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.006671 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006786 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007869 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009868 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011529 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006802 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007087 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008563 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013358 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015547 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014554 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016641 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009974 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006825 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012198 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013435 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.011476 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012745 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009225 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010410 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009162 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010362 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009725 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011219 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010774 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017249 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020892 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018065 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021116 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006671 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007869 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011529 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007201 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007981 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.006918 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.007966 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007200 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007087 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009974 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006788 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006825 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012198 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013435 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.011477 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.012745 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.009225 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.010410 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009162 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010362 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009725 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011220 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011273 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008698 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013102 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008190 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012725 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012101 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013782 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006891 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007911 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006788 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006668 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006802 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012422 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019459 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023630 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020779 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024981 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008271 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009921 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014526 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009588 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011273 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013102 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012725 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013782 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007201 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007981 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.006918 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007966 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007200 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007352 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008490 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007910 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008563 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013358 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015546 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014554 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016641 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017107 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008698 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014531 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008190 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018692 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012101 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006786 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009868 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.006581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1087 %
Double Excitation Contribution (+/-): 0.8166 % / 2.0747 %
||T1||/||T2|| : 5.7954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.430938 |
| 2 3 | 2 1 | 97 | | 0.499846 |
| 2 3 | 4 1 | 99 | | -0.210313 |
| 3 2 | 1 1 | 65 | | 0.430997 |
| 3 2 | 2 1 | 66 | | 0.499920 |
| 3 2 | 4 1 | 68 | | -0.210343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009785 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015838 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019530 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016442 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020454 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008753 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011641 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008939 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022763 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014804 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016419 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.017775 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016287 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.014435 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015802 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017531 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007322 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007851 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009278 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008613 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.010073 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.011300 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016771 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020963 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.018624 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022419 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007779 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008715 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013268 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007821 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007060 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010964 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011927 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.010024 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010917 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007909 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008872 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007293 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008239 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008376 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009537 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008938 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014802 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017772 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014433 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017529 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007321 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009276 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010508 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011618 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.009965 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.011287 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008173 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009257 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008416 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009597 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008611 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.010072 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013266 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007820 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010966 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011929 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010025 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010918 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007910 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008873 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007294 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008241 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008377 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009539 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010936 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014797 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.017063 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018600 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.009379 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.016301 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.016276 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.018902 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008798 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010617 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009784 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015836 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019527 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016440 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020451 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008752 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011639 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022759 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010935 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014795 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.018597 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.016299 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.018900 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010510 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.011619 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.009967 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.011288 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.008175 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009258 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008417 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009598 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.007809 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.007542 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008544 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010615 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.011298 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016768 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.020960 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.018621 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022416 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007778 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008713 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016416 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.017061 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016285 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.009378 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007059 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.007808 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007541 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015800 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.016273 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008542 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007850 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.006801
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338824 9.219882
2 0.342788 9.327734
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.004638151953188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4772 %
Double Excitation Contribution (+/-): 0.6114 % / 1.9114 %
||T1||/||T2|| : 6.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.528262 |
| 2 3 | 2 1 | 97 | | -0.382824 |
| 3 2 | 1 1 | 65 | | 0.528262 |
| 3 2 | 2 1 | 66 | | -0.382824 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006464 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011221 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018064 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022288 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019660 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023932 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007912 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009578 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014024 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007119 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008238 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010067 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008683 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016227 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015791 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019786 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013455 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017172 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017519 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020279 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006419 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006503 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007626 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009359 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011180 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006649 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007211 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007369 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012489 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.015068 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014226 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016591 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010043 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006458 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011529 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012733 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.010932 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012184 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008843 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009989 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008835 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010007 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009394 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010856 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010067 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016227 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019786 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017172 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020279 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006419 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007626 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011180 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007173 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007952 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.006920 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008004 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006621 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006409 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007295 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007211 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010043 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007057 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006458 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011529 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012733 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010932 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.012184 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008843 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009989 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008835 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010007 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009394 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010856 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011028 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008285 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012997 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007795 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012595 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011670 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013901 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006710 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008051 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007057 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006464 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006649 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011221 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018064 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022288 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019660 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023932 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007912 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009578 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014024 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008683 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011028 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012997 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012595 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013901 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007173 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007952 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.006920 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008004 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006621 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006409 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007295 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007119 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008238 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008051 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007369 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012489 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015068 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014226 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016591 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015791 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008285 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013455 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007795 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017519 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011670 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006503 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009359 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.197461
Printed all double excitations greater than 0.006353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3553 %
Double Excitation Contribution (+/-): 0.6461 % / 1.9986 %
||T1||/||T2|| : 6.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.543063 |
| 2 3 | 2 1 | 97 | | -0.375088 |
| 3 2 | 1 1 | 65 | | -0.543064 |
| 3 2 | 2 1 | 66 | | 0.375088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006652 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012166 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019092 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023251 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020482 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024770 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008197 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009882 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014477 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007342 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008491 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.010446 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009321 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016819 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.016707 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020470 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014225 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017734 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018451 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020888 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.006589 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006747 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007832 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009815 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011477 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006801 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007055 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008429 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013150 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015325 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014377 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016511 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009938 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006664 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011895 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013142 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.011277 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012556 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009102 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010291 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009086 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010290 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009673 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011169 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010446 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016819 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020470 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017734 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020888 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006589 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007832 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011477 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007029 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007817 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.006804 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.007856 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007153 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007055 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009938 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006752 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006664 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011895 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013142 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.011277 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.012556 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.009102 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.010291 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009086 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010290 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009673 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011169 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011028 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008509 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.012865 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008047 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012536 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011956 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013648 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006854 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007875 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006752 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006652 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006801 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012166 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019092 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023251 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020482 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024770 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008197 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009882 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014477 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009321 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011028 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012865 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012536 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013648 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007029 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007817 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.006804 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007856 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007153 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007342 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008491 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007875 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008429 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013150 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015325 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014377 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016511 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016707 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008509 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014225 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008047 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018451 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011956 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006747 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009815 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.006505
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338840 9.220313
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.008585795658732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4807 %
Double Excitation Contribution (+/-): 0.6105 % / 1.9088 %
||T1||/||T2|| : 6.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.528250 |
| 2 3 | 2 1 | 97 | | -0.382845 |
| 3 2 | 1 1 | 65 | | 0.528250 |
| 3 2 | 2 1 | 66 | | -0.382845 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006460 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011204 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018043 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022266 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019644 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023918 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007909 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009573 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014020 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007118 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008238 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010053 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008671 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016207 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015771 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019762 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013442 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017157 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017507 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020266 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006417 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006498 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007622 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009356 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011177 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006648 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007208 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007359 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012476 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.015057 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014217 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016584 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010040 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006451 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011515 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012717 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.010923 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012173 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008835 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009980 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008828 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010000 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009389 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010852 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010053 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016207 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019762 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017157 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020266 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006417 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007622 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011177 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007167 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007945 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.006916 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.007999 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006616 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006404 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007291 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007208 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010040 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007056 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006451 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011515 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012717 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010923 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.012173 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008835 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009980 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008828 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010000 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009389 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010852 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011017 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008276 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012986 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007786 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012584 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011662 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013893 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006707 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008048 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007056 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006460 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006648 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011204 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018043 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022266 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019644 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023918 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007909 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009573 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014020 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008671 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011017 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012986 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012584 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013893 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007167 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007945 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.006916 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.007999 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006616 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006404 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007291 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007118 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008238 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008048 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007359 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012476 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015057 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014217 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016584 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015771 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008276 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013442 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007786 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017507 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011662 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006498 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009356 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.006349
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9656180119
Total MP2 energy: -107.3361116384
Total CC2 energy: -107.3398111561
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2415063 | 6.57172 | 53004.496 | 92.39 |
| ^1A1 | 2 | 0.3137278 | 8.53697 | 68855.287 | 92.81 |
| ^1A1 | 3 | 0.3200811 | 8.70985 | 70249.671 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2407698 | 6.55168 | 52842.855 | 96.93 |
| ^3A1 | 2 | 0.3080068 | 8.38129 | 67599.669 | 97.60 |
| ^3A1 | 3 | 0.3120198 | 8.49049 | 68480.425 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2466986 | 6.71301 | 54144.086 | 92.49 |
| ^1B1 | 2 | 0.3099193 | 8.43333 | 68019.424 | 92.41 |
| ^1B1 | 3 | 0.3267424 | 8.89111 | 71711.665 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2460468 | 6.69527 | 54001.025 | 97.31 |
| ^3B1 | 2 | 0.3088764 | 8.40496 | 67790.543 | 97.02 |
| ^3B1 | 3 | 0.3248805 | 8.84045 | 71303.023 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2466986 | 6.71301 | 54144.086 | 92.49 |
| ^1B2 | 2 | 0.3099193 | 8.43333 | 68019.424 | 92.41 |
| ^1B2 | 3 | 0.3267424 | 8.89111 | 71711.665 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2460468 | 6.69527 | 54001.025 | 97.31 |
| ^3B2 | 2 | 0.3088764 | 8.40496 | 67790.543 | 97.02 |
| ^3B2 | 3 | 0.3248805 | 8.84045 | 71303.023 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3137281 | 8.53698 | 68855.359 | 92.55 |
| ^1A2 | 2 | 0.3149215 | 8.56945 | 69117.269 | 92.77 |
| ^1A2 | 3 | 0.3802158 | 10.34620 | 83447.715 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3120171 | 8.49042 | 68479.837 | 97.44 |
| ^3A2 | 2 | 0.3146454 | 8.56194 | 69056.690 | 97.31 |
| ^3A2 | 3 | 0.3793093 | 10.32153 | 83248.760 | 97.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0983049005
2 ^1A1 -107.0260833797
3 ^1A1 -107.0197300997
1 ^3A1 -107.0990413915
2 ^3A1 -107.0318043993
3 ^3A1 -107.0277913764
1 ^1B1 -107.0931125470
2 ^1B1 -107.0298918530
3 ^1B1 -107.0130687650
1 ^3B1 -107.0937643777
2 ^3B1 -107.0309347139
3 ^3B1 -107.0149306738
1 ^1B2 -107.0931125470
2 ^1B2 -107.0298918530
3 ^1B2 -107.0130687650
1 ^3B2 -107.0937643777
2 ^3B2 -107.0309347139
3 ^3B2 -107.0149306738
1 ^1A2 -107.0260830552
2 ^1A2 -107.0248897039
3 ^1A2 -106.9595953866
1 ^3A2 -107.0277940599
2 ^3A2 -107.0251657239
3 ^3A2 -106.9605018930
Total SCF energy: -106.9656180119
Total RSTAR energy: -107.3398111561
Total CCSD energy: -107.3370711467
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2812783 | 7.65397 | 61733.450 | 95.46 |
| ^1A1 | 2 | 0.3425472 | 9.32118 | 75180.416 | 95.41 |
| ^1A1 | 3 | 0.3579823 | 9.74119 | 78568.030 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2795503 | 7.60695 | 61354.197 | 98.37 |
| ^3A1 | 2 | 0.3323856 | 9.04467 | 72950.216 | 98.67 |
| ^3A1 | 3 | 0.3388655 | 9.22100 | 74372.383 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2781538 | 7.56895 | 61047.705 | 95.28 |
| ^1B1 | 2 | 0.3476712 | 9.46061 | 76305.008 | 95.52 |
| ^1B1 | 3 | 0.3589562 | 9.76770 | 78781.788 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2752572 | 7.49013 | 60411.970 | 98.46 |
| ^3B1 | 2 | 0.3453343 | 9.39702 | 75792.114 | 98.46 |
| ^3B1 | 3 | 0.3557853 | 9.68141 | 78085.857 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2781538 | 7.56895 | 61047.705 | 95.28 |
| ^1B2 | 2 | 0.3476712 | 9.46061 | 76305.008 | 95.52 |
| ^1B2 | 3 | 0.3589562 | 9.76770 | 78781.788 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2752572 | 7.49013 | 60411.970 | 98.46 |
| ^3B2 | 2 | 0.3453343 | 9.39702 | 75792.114 | 98.46 |
| ^3B2 | 3 | 0.3557853 | 9.68141 | 78085.857 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3425482 | 9.32121 | 75180.633 | 95.27 |
| ^1A2 | 2 | 0.3438583 | 9.35686 | 75468.170 | 95.50 |
| ^1A2 | 3 | 0.4154051 | 11.30375 | 91170.870 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3388651 | 9.22099 | 74372.290 | 98.57 |
| ^3A2 | 2 | 0.3433721 | 9.34363 | 75361.458 | 98.49 |
| ^3A2 | 3 | 0.4140978 | 11.26817 | 90883.958 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0557928477
2 ^1A1 -106.9945239659
3 ^1A1 -106.9790888596
1 ^3A1 -107.0575208548
2 ^3A1 -107.0046855014
3 ^3A1 -106.9982056318
1 ^1B1 -107.0589173316
2 ^1B1 -106.9893999472
3 ^1B1 -106.9781149076
1 ^3B1 -107.0618139538
2 ^3B1 -106.9917368643
3 ^3B1 -106.9812857989
1 ^1B2 -107.0589173316
2 ^1B2 -106.9893999472
3 ^1B2 -106.9781149076
1 ^3B2 -107.0618139538
2 ^3B2 -106.9917368643
3 ^3B2 -106.9812857989
1 ^1A2 -106.9945229755
2 ^1A2 -106.9932128592
3 ^1A2 -106.9216660921
1 ^3A2 -106.9982060554
2 ^3A2 -106.9936990765
3 ^3A2 -106.9229733598
Total SCF energy: -106.9656180119
Total RSTAR energy: -107.3370711467
Total CC3 energy: -107.3474260891
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2768134 | 7.53248 | 60753.513 | 91.56 |
| ^1A1 | 2 | 0.3417287 | 9.29891 | 75000.782 | 92.44 |
| ^1A1 | 3 | 0.3548953 | 9.65719 | 77890.524 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2754804 | 7.49620 | 60460.951 | 96.63 |
| ^3A1 | 2 | 0.3333309 | 9.07040 | 73157.687 | 97.66 |
| ^3A1 | 3 | 0.3388358 | 9.22019 | 74365.859 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2760137 | 7.51072 | 60578.007 | 91.86 |
| ^1B1 | 2 | 0.3446639 | 9.37878 | 75644.992 | 91.88 |
| ^1B1 | 3 | 0.3578763 | 9.73831 | 78544.759 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2740519 | 7.45733 | 60147.440 | 97.16 |
| ^3B1 | 2 | 0.3428883 | 9.33047 | 75255.290 | 96.98 |
| ^3B1 | 3 | 0.3551805 | 9.66495 | 77953.112 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2760137 | 7.51072 | 60578.007 | 91.86 |
| ^1B2 | 2 | 0.3446639 | 9.37878 | 75644.992 | 91.88 |
| ^1B2 | 3 | 0.3578763 | 9.73831 | 78544.759 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2740519 | 7.45733 | 60147.440 | 97.16 |
| ^3B2 | 2 | 0.3428883 | 9.33047 | 75255.290 | 96.98 |
| ^3B2 | 3 | 0.3551805 | 9.66495 | 77953.112 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3417308 | 9.29897 | 75001.252 | 92.17 |
| ^1A2 | 2 | 0.3430951 | 9.33609 | 75300.670 | 92.37 |
| ^1A2 | 3 | 0.4141837 | 11.27051 | 90902.812 | 91.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3388403 | 9.22031 | 74366.848 | 97.48 |
| ^3A2 | 2 | 0.3427879 | 9.32773 | 75233.255 | 97.36 |
| ^3A2 | 3 | 0.4131297 | 11.24183 | 90671.479 | 97.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0706127142
2 ^1A1 -107.0056973800
3 ^1A1 -106.9925307457
1 ^3A1 -107.0719457263
2 ^3A1 -107.0140951397
3 ^3A1 -107.0085903030
1 ^1B1 -107.0714123756
2 ^1B1 -107.0027621433
3 ^1B1 -106.9895498317
1 ^3B1 -107.0733741873
2 ^3B1 -107.0045377563
3 ^3B1 -106.9922455733
1 ^1B2 -107.0714123756
2 ^1B2 -107.0027621433
3 ^1B2 -106.9895498317
1 ^3B2 -107.0733741873
2 ^3B2 -107.0045377563
3 ^3B2 -106.9922455733
1 ^1A2 -107.0056952394
2 ^1A2 -107.0043309872
3 ^1A2 -106.9332423997
1 ^3A2 -107.0085857957
2 ^3A2 -107.0046381520
3 ^3A2 -106.9342964294
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 50106.014 16063.841
Date and time (Linux) : Thu Jan 23 02:48:51 2020
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 55 minutes 13 seconds
Total wall time used in DALTON: 4 hours 27 minutes 46 seconds
Date and time (Linux) : Thu Jan 23 02:48:51 2020
Host name : nazare078.cluster
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